Pub Date : 2026-02-01Epub Date: 2026-01-29DOI: 10.1107/S2056989026000502
M. Sridharan , Aravazhi Amalan Thiruvalluvar , B. M. Rajesh
The extended structure of a pyrazolo[3,4-a]carbazole features {N—H}2⋯N hydrogen bonds, which generate [010] chains.
The title carbazole derivative, C14H11N3, was prepared by reacting 1-hydroxy-8-methyl-9H-carbazole-2-carbaldehyde with hydrazine hydrate. In the solid state, the fused-ring system is slightly puckered, the dihedral angle between the planes of the outer rings being 2.24 (7)°. In the crystal, molecules are linked by {N—H}2⋯N hydrogen bonds to generate [010] chains, and weak C—H⋯π contacts consolidate the structure. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.1%), C⋯H/H⋯C (36.8%) and N⋯H/H⋯N (15.3%) interactions.
{"title":"Synthesis and structure of 9-methyl-1,10-dihydropyrazolo[3,4-a]carbazole","authors":"M. Sridharan , Aravazhi Amalan Thiruvalluvar , B. M. Rajesh","doi":"10.1107/S2056989026000502","DOIUrl":"10.1107/S2056989026000502","url":null,"abstract":"<div><div>The extended structure of a pyrazolo[3,4-<em>a</em>]carbazole features {N—H}<sub>2</sub>⋯N hydrogen bonds, which generate [010] chains.</div></div><div><div>The title carbazole derivative, C<sub>14</sub>H<sub>11</sub>N<sub>3</sub>, was prepared by reacting 1-hydroxy-8-methyl-9<em>H</em>-carbazole-2-carbaldehyde with hydrazine hydrate. In the solid state, the fused-ring system is slightly puckered, the dihedral angle between the planes of the outer rings being 2.24 (7)°. In the crystal, molecules are linked by {N—H}<sub>2</sub>⋯N hydrogen bonds to generate [010] chains, and weak C—H⋯π contacts consolidate the structure. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.1%), C⋯H/H⋯C (36.8%) and N⋯H/H⋯N (15.3%) interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 231-234"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-13DOI: 10.1107/S2056989026000137
Namiq Q. Shikhaliyev , Naila Mammadova , Gulnar T. Atakishiyeva , Peri A. Huseynova , Gulnara V. Babayeva , Gulnaz A. Mirzayeva , Mehmet Akkurt , Ajaya Bhattarai
The crystal structures and Hirshfeld surface analyses of two similar azo compounds are reported. In the first, the molecules form layers parallel to the (010) plane through C—H⋯π and C—Cl⋯π interactions and van der Waals interactions between these layers consolidate the packing. In the other, the molecules are connected by C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network. C—Cl⋯π interactions also contribute to the packing.
The crystal structures and Hirshfeld surface analyses of two similar azo compounds are reported. (E)-1-[2,2-dichloro-1-(2,3-dimethoxyphenyl)ethen-1-yl]-2-phenyldiazene, C16H14Cl2N2O2, (I), crystallizes in space group P21/c with Z = 4, and (E)-1-(4-chlorophenyl)-2-[2,2-dichloro-1-(2,3-dimethoxyphenyl)ethen-1-yl]diazene, C16H13Cl3N2O2, (II), in the space group P1 with Z = 4. In the crystal structure of (I), the molecules form layers parallel to the (010) plane through C—H⋯π and C—Cl⋯π interactions and van der Waals interactions between these layers consolidate the packing. There are two symmetry-independent molecules in the asymmetric unit of (II). In the crystal, molecules are connected by C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network. C—Cl⋯π interactions also contribute to the packing. The intermolecular contacts in the crystals (I) and (II) were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.
{"title":"Syntheses, crystal structures and Hirshfeld surface analyses of (E)-1-[2,2-dichloro-1-(2,3-dimethoxyphenyl)ethen-1-yl]-2-phenyldiazene and (E)-1-(4-chlorophenyl)-2-[2,2-dichloro-1-(2,3-dimethoxyphenyl)ethen-1-yl]diazene","authors":"Namiq Q. Shikhaliyev , Naila Mammadova , Gulnar T. Atakishiyeva , Peri A. Huseynova , Gulnara V. Babayeva , Gulnaz A. Mirzayeva , Mehmet Akkurt , Ajaya Bhattarai","doi":"10.1107/S2056989026000137","DOIUrl":"10.1107/S2056989026000137","url":null,"abstract":"<div><div>The crystal structures and Hirshfeld surface analyses of two similar azo compounds are reported. In the first, the molecules form layers parallel to the (010) plane through C—H⋯π and C—Cl⋯π interactions and van der Waals interactions between these layers consolidate the packing. In the other, the molecules are connected by C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network. C—Cl⋯π interactions also contribute to the packing.</div></div><div><div>The crystal structures and Hirshfeld surface analyses of two similar azo compounds are reported. (<em>E</em>)-1-[2,2-dichloro-1-(2,3-dimethoxyphenyl)ethen-1-yl]-2-phenyldiazene, C<sub>16</sub>H<sub>14</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>2</sub>, (<strong>I</strong>), crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em> = 4, and (<em>E</em>)-1-(4-chlorophenyl)-2-[2,2-dichloro-1-(2,3-dimethoxyphenyl)ethen-1-yl]diazene, C<sub>16</sub>H<sub>13</sub>Cl<sub>3</sub>N<sub>2</sub>O<sub>2</sub>, (<strong>II</strong>), in the space group <em>P</em>1 with <em>Z</em> = 4. In the crystal structure of (<strong>I</strong>), the molecules form layers parallel to the (010) plane through C—H⋯π and C—Cl⋯π interactions and van der Waals interactions between these layers consolidate the packing. There are two symmetry-independent molecules in the asymmetric unit of (<strong>II</strong>). In the crystal, molecules are connected by C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network. C—Cl⋯π interactions also contribute to the packing. The intermolecular contacts in the crystals (<strong>I</strong>) and (<strong>II</strong>) were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 156-162"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-16DOI: 10.1107/S2056989026000265
Johanna Vages , Tobias Gieschen , Kornelius Neue , Hans Reuter
In the solid state, hexakis[dimethyltin(IV) difluoride] potassium iodide, (Me2SnF2)6·KI, consists of planar layers of corner-linked {Me2SnF4/2} octahedra in a snub hexagonal tiling (sr{3,6}) arrangement, which leads to the formation of hexagonal pores in which potassium cations are located. The latter are linearly connected to iodide anions perpendicular to the layers.
The hexagonal host–guest title compound, poly[hexakis[[dimethyltin(IV)]-di-μ-fluorido] potassium iodide], {[Sn(CH3)2F2]6·KI}n or (Me2SnF2)6·KI, represents a layer structure of distorted {Me2SnF4/2} octahedra corner-linked via μ2-bonding fluorine atoms. Distortion of the octahedra concerns not only bond lengths [d(Sn—C) = 2.089 (2) Å, d(Sn—F) = 2.077 (1)/2.080 (1), 2.252 (1)/2.266 (1) Å] but also bond angles [〈(C—Sn—C) = 162.2 (1)°, 〈(F—Sn—F) = 77.11 (7)–119.57 (5)°] giving rise to a irregular quadrilateral, pseudo-equatorial plane of fluorine atoms around the central tin atom. In the planar (001) layers, the octahedra are arranged according to a snub hexagonal tiling (sr{3,6}) resulting in small trigonal and larger hexagonal pores. The latter are occupied by potassium ions [d(F⋯K) = 2.702 (2) Å, 6×], which in turn form linear rods with iodine ions [d(K⋯I) = 3.6702 (2) Å, 2×) perpendicular to adjacent layers.
{"title":"Hexakis[dimethyltin(IV) difluoride] potassium iodide, 6Me2SnF2·KI: linear rods of potassium iodide penetrating the pores in planar layers of dimethyltin(IV) difluoride","authors":"Johanna Vages , Tobias Gieschen , Kornelius Neue , Hans Reuter","doi":"10.1107/S2056989026000265","DOIUrl":"10.1107/S2056989026000265","url":null,"abstract":"<div><div>In the solid state, hexakis[dimethyltin(IV) difluoride] potassium iodide, (Me<sub>2</sub>SnF<sub>2</sub>)<sub>6</sub>·KI, consists of planar layers of corner-linked {Me<sub>2</sub>SnF<sub>4/2</sub>} octahedra in a snub hexagonal tiling (sr{3,6}) arrangement, which leads to the formation of hexagonal pores in which potassium cations are located. The latter are linearly connected to iodide anions perpendicular to the layers.</div></div><div><div>The hexagonal host–guest title compound, poly[hexakis[[dimethyltin(IV)]-di-μ-fluorido] potassium iodide], {[Sn(CH<sub>3</sub>)<sub>2</sub>F<sub>2</sub>]<sub>6</sub>·KI}<sub><em>n</em></sub> or (Me<sub>2</sub>SnF<sub>2</sub>)<sub>6</sub>·KI, represents a layer structure of distorted {Me<sub>2</sub>SnF<sub>4/2</sub>} octahedra corner-linked <em>via</em> μ<sub>2</sub>-bonding fluorine atoms. Distortion of the octahedra concerns not only bond lengths [<em>d</em>(Sn—C) = 2.089 (2) Å, <em>d</em>(Sn—F) = 2.077 (1)/2.080 (1), 2.252 (1)/2.266 (1) Å] but also bond angles [〈(C—Sn—C) = 162.2 (1)°, 〈(F—Sn—F) = 77.11 (7)–119.57 (5)°] giving rise to a irregular quadrilateral, pseudo-equatorial plane of fluorine atoms around the central tin atom. In the planar (001) layers, the octahedra are arranged according to a snub hexagonal tiling (sr{3,6}) resulting in small trigonal and larger hexagonal pores. The latter are occupied by potassium ions [<em>d</em>(F⋯K) = 2.702 (2) Å, 6×], which in turn form linear rods with iodine ions [<em>d</em>(K⋯I) = 3.6702 (2) Å, 2×) perpendicular to adjacent layers.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 163-167"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-20DOI: 10.1107/S2056989025011594
Naser E. Eltayeb , Yaseen A. Almehmadi , Tuncer Hökelek , Jamal Lasri , Aidan P. McKay
The benzimidazole and anthracene moieties in the title compound contains are oriented at a dihedral angle of 46.00 (2)°. In the crystal, N—H⋯N hydrogen bonds link the molecules into infinite chains along the b-axis direction. In addition, C—H⋯π interactions contribute to the consolidation of the packing.
The benzimidazole and anthracene moieties in the title compound, C21H14N2, are oriented at a dihedral angle of 46.00 (2)°. In the crystal, N—H⋯N hydrogen bonds link the molecules into infinite chains along the b-axis direction. In addition, C—H⋯π interactions contribute to the consolidation of the packing. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.2%) and H⋯/C⋯H (39.4%) interactions. An energy-framework calculation indicates that the electrostatic and dispersion energies are the most important contributors to the packing.
{"title":"Crystal structure and Hirshfeld surface analyses, interaction energy calculations and energy frameworks of 2-(anthracen-10-yl)-1H-benzo[d]imidazole","authors":"Naser E. Eltayeb , Yaseen A. Almehmadi , Tuncer Hökelek , Jamal Lasri , Aidan P. McKay","doi":"10.1107/S2056989025011594","DOIUrl":"10.1107/S2056989025011594","url":null,"abstract":"<div><div>The benzimidazole and anthracene moieties in the title compound contains are oriented at a dihedral angle of 46.00 (2)°. In the crystal, N—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>b</em>-axis direction. In addition, C—H⋯π interactions contribute to the consolidation of the packing.</div></div><div><div>The benzimidazole and anthracene moieties in the title compound, C<sub>21</sub>H<sub>14</sub>N<sub>2</sub>, are oriented at a dihedral angle of 46.00 (2)°. In the crystal, N—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>b</em>-axis direction. In addition, C—H⋯π interactions contribute to the consolidation of the packing. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.2%) and H⋯/C⋯H (39.4%) interactions. An energy-framework calculation indicates that the electrostatic and dispersion energies are the most important contributors to the packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 187-190"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-29DOI: 10.1107/S2056989026000745
Thomas E. Weirich
A one-dimensional graphical Fourier analysis is proposed as a teaching approach to visualize the cosine and sine coefficients of structure factors and to provide a visual illustration of the relationship between atomic arrangement, symmetry and diffraction patterns.
The structure factor is a fundamental concept in X-ray crystallography, yet it is often introduced via formal sum expressions that make it difficult to realize its connection to the atomic structure. Therefore, a one-dimensional Fourier analysis method is proposed as an alternative approach for teaching. The method is a graphical discrete Fourier analysis-based approach that is used to determine the cosine and sine coefficients, A and B, respectively, of the structure factor from projections. To allow seamless and easy integration into existing curriculums, worksheets with the corresponding function graphs for determining the coefficients are provided. The application of the method is demonstrated by several examples, which illustrate its use for enhancing the understanding between structure and systematic extinctions and existing constraints for structure factor phases. Although this approach has not been developed for crystal structure analysis, it does provide the user with an intuitive framework for developing a conceptual understanding between the structure factors and atomic arrangement in crystalline materials.
{"title":"Graphical Fourier-coefficient analysis as a paper-based method for teaching structure factors","authors":"Thomas E. Weirich","doi":"10.1107/S2056989026000745","DOIUrl":"10.1107/S2056989026000745","url":null,"abstract":"<div><div>A one-dimensional graphical Fourier analysis is proposed as a teaching approach to visualize the cosine and sine coefficients of structure factors and to provide a visual illustration of the relationship between atomic arrangement, symmetry and diffraction patterns.</div></div><div><div>The structure factor is a fundamental concept in X-ray crystallography, yet it is often introduced via formal sum expressions that make it difficult to realize its connection to the atomic structure. Therefore, a one-dimensional Fourier analysis method is proposed as an alternative approach for teaching. The method is a graphical discrete Fourier analysis-based approach that is used to determine the cosine and sine coefficients, <em>A</em> and <em>B</em>, respectively, of the structure factor from projections. To allow seamless and easy integration into existing curriculums, worksheets with the corresponding function graphs for determining the coefficients are provided. The application of the method is demonstrated by several examples, which illustrate its use for enhancing the understanding between structure and systematic extinctions and existing constraints for structure factor phases. Although this approach has not been developed for crystal structure analysis, it does provide the user with an intuitive framework for developing a conceptual understanding between the structure factors and atomic arrangement in crystalline materials.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 235-243"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-06DOI: 10.1107/S2056989025010989
Zola Cervantes , Lauren Bradford , Andressa Antonini Bertolazzo , Adaickapillai Mahendran , S. Chantal E. Stieber
The crystal structure of the title compound N-hydroxy-4-{2-[(2-hydroxyethyl)(phenyl)amino]-2-oxoethyl}benzamide monohydrate (HPOB·H2O) is reported.
The synthesis and crystal structure of the title compound N-hydroxy-4-{2-[(2-hydroxyethyl)(phenyl)amino]-2-oxoethyl}benzamide monohydrate (HPOB·H2O) is reported. The water molecule is positionally disordered at 106 K. The complex crystallizes with monoclinic P21/n symmetry, and the core of the molecule is relatively planar with the two aryl substituents rotated out of the plane. This structure highlights how HPOB·H2O has a hydroxamate moiety that adopts a Z conformation.
{"title":"Synthesis and crystal structure of HDAC6 selective inhibitor of N-hydroxy-4-{2-[(2-hydroxyethyl)(phenyl)amino]-2-oxoethyl}benzamide monohydrate (HPOB·H2O)","authors":"Zola Cervantes , Lauren Bradford , Andressa Antonini Bertolazzo , Adaickapillai Mahendran , S. Chantal E. Stieber","doi":"10.1107/S2056989025010989","DOIUrl":"10.1107/S2056989025010989","url":null,"abstract":"<div><div>The crystal structure of the title compound <em>N</em>-hydroxy-4-{2-[(2-hydroxyethyl)(phenyl)amino]-2-oxoethyl}benzamide monohydrate (<strong>HPOB</strong>·<strong>H<sub>2</sub>O</strong>) is reported.</div></div><div><div>The synthesis and crystal structure of the title compound <em>N</em>-hydroxy-4-{2-[(2-hydroxyethyl)(phenyl)amino]-2-oxoethyl}benzamide monohydrate (<strong>HPOB</strong>·<strong>H<sub>2</sub>O</strong>) is reported. The water molecule is positionally disordered at 106 K. The complex crystallizes with monoclinic <em>P</em>2<sub>1</sub>/<em>n</em> symmetry, and the core of the molecule is relatively planar with the two aryl substituents rotated out of the plane. This structure highlights how <strong>HPOB</strong>·<strong>H<sub>2</sub>O</strong> has a hydroxamate moiety that adopts a <em>Z</em> conformation.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 132-137"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-29DOI: 10.1107/S2056989026000605
Thij Slaats , Martin Lutz
The monoclinic and orthorhombic polymorphs of 2,6-dimethylphenol are constituted of very similar hydrogen-bonded chains, but the packing of the chains differs significantly.
The racemic monoclinic polymorph of the title compound, C8H10O, is known from the literature [Antona et al. (1973#). Acta Cryst. B29, 1372–1376] and has been redetermined here. Additionally, a new enantiopure orthorhombic polymorph is reported. The strongest intermolecular interactions are within one-dimensional hydrogen-bonded chains which are very similar in the two polymorphs. On the other hand, the packing of the chains in the crystal differs significantly between the two forms.
标题化合物C8H10O的外消旋单斜多晶型是从文献中得知的[Antona et al.（1973▸）]。Acta结晶。B29, 1372-1376]并在这里重新确定。此外，还报道了一种新的对反纯正交菱形多晶。最强的分子间相互作用是在一维氢键链内，这在两种多晶型中非常相似。另一方面，两种形式的晶体中链的排列方式有很大的不同。
{"title":"New polymorph of 2,6-dimethylphenol","authors":"Thij Slaats , Martin Lutz","doi":"10.1107/S2056989026000605","DOIUrl":"10.1107/S2056989026000605","url":null,"abstract":"<div><div>The monoclinic and orthorhombic polymorphs of 2,6-dimethylphenol are constituted of very similar hydrogen-bonded chains, but the packing of the chains differs significantly.</div></div><div><div>The racemic monoclinic polymorph of the title compound, C<sub>8</sub>H<sub>10</sub>O, is known from the literature [Antona <em>et al.</em> (1973<span><span>#</span></span>). <em>Acta Cryst.</em> B<strong>29</strong>, 1372–1376] and has been redetermined here. Additionally, a new enantiopure orthorhombic polymorph is reported. The strongest intermolecular interactions are within one-dimensional hydrogen-bonded chains which are very similar in the two polymorphs. On the other hand, the packing of the chains in the crystal differs significantly between the two forms.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 217-220"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-06DOI: 10.1107/S2056989025011570
Nur Nabihah Muzammil , Siti Syaida Sirat , Mohd Mustaqim Rosli , Muhamad Azwan Hamali , Mohd Tajudin Mohd Ali , Amalina Mohd Tajuddin
The title compound, [C28H24N2O2Pd], contains an N,O-bidentate ligand and features a square-planar PdII atom coordinated to two chelating ligands. In the crystal, the molecules are linked through weak C—H⋯π interactions.
The title compound, [Pd(C14H12NO)2], contains an N,O-bidentate ligand and features a square-planar PdII atom coordinated to two chelating ligands. Each ligand binds through one nitrogen atom and one oxygen donor atom, forming two six-membered chelate rings. The PdII atom lies essentially within the coordination plane, with the trans arrangement of the donor atoms giving rise to the square-planar geometry. In the crystal, the molecules are linked through weak C—H⋯π interactions, which direct the molecular packing. To gain further insights into the intermolecular contacts, a Hirshfeld surface analysis was performed.
{"title":"Synthesis, crystal structure, and Hirshfeld surface analysis of bis{2-[(E)-(p-tolylimino)methyl]benzen-1-olato}palladium","authors":"Nur Nabihah Muzammil , Siti Syaida Sirat , Mohd Mustaqim Rosli , Muhamad Azwan Hamali , Mohd Tajudin Mohd Ali , Amalina Mohd Tajuddin","doi":"10.1107/S2056989025011570","DOIUrl":"10.1107/S2056989025011570","url":null,"abstract":"<div><div>The title compound, [C<sub>28</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub>Pd], contains an <em>N,O</em>-bidentate ligand and features a square-planar Pd<sup>II</sup> atom coordinated to two chelating ligands. In the crystal, the molecules are linked through weak C—H⋯π interactions.</div></div><div><div>The title compound, [Pd(C<sub>14</sub>H<sub>12</sub>NO)<sub>2</sub>], contains an <em>N,O</em>-bidentate ligand and features a square-planar Pd<sup>II</sup> atom coordinated to two chelating ligands. Each ligand binds through one nitrogen atom and one oxygen donor atom, forming two six-membered chelate rings. The Pd<sup>II</sup> atom lies essentially within the coordination plane, with the <em>trans</em> arrangement of the donor atoms giving rise to the square-planar geometry. In the crystal, the molecules are linked through weak C—H⋯π interactions, which direct the molecular packing. To gain further insights into the intermolecular contacts, a Hirshfeld surface analysis was performed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 138-142"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the title compound, the carbon tetrachloride solvent molecule is presumed to have originated as an impurity in the chloroform solvent used. In the extended structure, the cation and anion are linked by an N—H⋯O hydrogen bond. Along with electrostatic forces, C—H⋯N, C—H⋯S and C—H⋯O hydrogen bonds help to consolidate the crystal packing.
In the title compound, [Cu(C11H15N3S2){P(C6H5)3}2]NO3·CCl4, the carbon tetrachloride solvent molecule is presumed to have originated as an impurity in the chloroform solvent used. The coordination environment around the copper(I) ion is a distorted CuNSP2 tetrahedron, with a τ4 structural index of 0.844. In the extended structure, the cation and anion are linked by an N—H⋯O hydrogen bond. Along with electrostatic forces, C—H⋯N, C—H⋯S and C—H⋯O hydrogen bonds help to consolidate the crystal packing.
{"title":"Synthesis and structure of {methyl (Z)-2-[4-(dimethylamino)benzylidene]hydrazine-1-carbodithioate-κ2N2,S}bis(triphenylphosphine-κP)copper(I) nitrate carbon tetrachloride monosolvate","authors":"Liji Muthirakalayil Abraham , Banmankhraw Dkhar , Amirthalingam Arunkumar , Thangaraja Chinnathangavel , Kolandaivelu Saminathan , Marappan Velusamy , Venugopal Rajendiran","doi":"10.1107/S2056989026000228","DOIUrl":"10.1107/S2056989026000228","url":null,"abstract":"<div><div>In the title compound, the carbon tetrachloride solvent molecule is presumed to have originated as an impurity in the chloroform solvent used. In the extended structure, the cation and anion are linked by an N—H⋯O hydrogen bond. Along with electrostatic forces, C—H⋯N, C—H⋯S and C—H⋯O hydrogen bonds help to consolidate the crystal packing.</div></div><div><div>In the title compound, [Cu(C<sub>11</sub>H<sub>15</sub>N<sub>3</sub>S<sub>2</sub>){P(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>}<sub>2</sub>]NO<sub>3</sub>·CCl<sub>4</sub>, the carbon tetrachloride solvent molecule is presumed to have originated as an impurity in the chloroform solvent used. The coordination environment around the copper(I) ion is a distorted CuNSP<sub>2</sub> tetrahedron, with a τ<sub>4</sub> structural index of 0.844. In the extended structure, the cation and anion are linked by an N—H⋯O hydrogen bond. Along with electrostatic forces, C—H⋯N, C—H⋯S and C—H⋯O hydrogen bonds help to consolidate the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 168-172"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2026-01-23DOI: 10.1107/S2056989026000460
Abdulkarim K. Albishri , Naser E. Eltayeb , Jamal Lasri , Tuncer Hökelek , Aidan P. McKay
In a second monoclinic polymorph of 2,3-diphenylpyrazine, pairwise C—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers and aromatic π–π stacking interactions between the pyrazine rings of adjacent molecules and C—H⋯π interactions help to consolidatate the packing.
The title compound, C16H12N2 (I), crystallizes in the space group P21/c with one molecule in the asymmetric unit, in which the dihedral angles between the planes of the pyrazine ring and pendant phenyl rings are 53.12 (3) and 33.28 (3)°. In the crystal, pairwise C—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers and aromatic π–π stacking interactions between the pyrazine rings of adjacent molecules and C—H⋯π interactions help to consolidatate the packing. Compound I is a polymorph of the previously reported form of 2,3-diphenylpyrazine [Kitano et al. (1983#). Acta Cryst. C39, 136–139], which crystallizes in the space group C2/c with two molecules in the asymmetric unit. The Hirshfeld surfaces and energy frameworks of the two polymorphs are compared and the bonding modes of the molecules as ligands are surveyed.
标题化合物C16H12N2 (I)在P21/c空间群中结晶，在不对称单元中有1个分子，其中吡嗪环和悬垂苯基环平面之间的二面角分别为53.12(3)°和33.28(3)°。在晶体中，配对的C-H⋯N氢键将分子连接成中心对称二聚体，相邻分子的吡嗪环之间的芳香π-π堆叠相互作用和C-H⋯π相互作用有助于巩固包装。化合物I是先前报道的2,3-二苯基吡嗪的多晶型[Kitano et al.（1983▸）]。Acta结晶。C39, 136-139]，在C2/c空间群中结晶，两个分子在不对称单元中。比较了两种多晶型的Hirshfeld表面和能量框架，并考察了分子作为配体的成键模式。
{"title":"A second monoclinic polymorph of 2,3-diphenylpyrazine","authors":"Abdulkarim K. Albishri , Naser E. Eltayeb , Jamal Lasri , Tuncer Hökelek , Aidan P. McKay","doi":"10.1107/S2056989026000460","DOIUrl":"10.1107/S2056989026000460","url":null,"abstract":"<div><div>In a second monoclinic polymorph of 2,3-diphenylpyrazine, pairwise C—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers and aromatic π–π stacking interactions between the pyrazine rings of adjacent molecules and C—H⋯π interactions help to consolidatate the packing.</div></div><div><div>The title compound, C<sub>16</sub>H<sub>12</sub>N<sub>2</sub> (<strong>I</strong>), crystallizes in the space group <em>P</em>2<sub>1</sub>/<em>c</em> with one molecule in the asymmetric unit, in which the dihedral angles between the planes of the pyrazine ring and pendant phenyl rings are 53.12 (3) and 33.28 (3)°. In the crystal, pairwise C—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers and aromatic π–π stacking interactions between the pyrazine rings of adjacent molecules and C—H⋯π interactions help to consolidatate the packing. Compound <strong>I</strong> is a polymorph of the previously reported form of 2,3-diphenylpyrazine [Kitano <em>et al.</em> (1983<span><span>#</span></span>). <em>Acta Cryst.</em> C<strong>39</strong>, 136–139], which crystallizes in the space group <em>C</em>2/<em>c</em> with two molecules in the asymmetric unit. The Hirshfeld surfaces and energy frameworks of the two polymorphs are compared and the bonding modes of the molecules as ligands are surveyed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 2","pages":"Pages 194-197"},"PeriodicalIF":0.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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