Pub Date : 2026-01-06eCollection Date: 2026-02-01DOI: 10.1107/S2056989025011582
Elizaveta D Yakovleva, Atash V Gurbanov, Victor N Khrustalev, Mohammed Hadi Al-Douh, Tuncer Hökelek, Khudayar I Hasanov, Roman A Litvinov
The asymmetric unit of the title compound, 4C28H23IN2O5S·C2H6O, contains two crystallographically independent mol-ecules and an ethanol solvent mol-ecule. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional architecture, enclosing R44(23) ring motifs. C-H⋯π(ring) inter-actions and the π-π stacking between the parallel rings help to consolidate the packing. Hirshfeld surface analysis reveals that the most important contributions to the crystal packing are from H⋯H (36.1% and 38.5%), H⋯O/O⋯H (23.7% and 22.1%), H⋯C/C⋯H (20.0% and 16.1%) and H⋯I/I⋯H (6.4% and 10.1%) inter-actions.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of (3a<i>SR</i>,10<i>RS</i>,10a<i>RS</i>)-2-(4-iodo-phen-yl)-1-oxo-5-tosyl-1,2,3,3a,4,5,10,10a-octa-hydro-pyrrolo[3,4-<i>b</i>]carbazole-10-carb-oxy-lic acid-ethanol (4/1).","authors":"Elizaveta D Yakovleva, Atash V Gurbanov, Victor N Khrustalev, Mohammed Hadi Al-Douh, Tuncer Hökelek, Khudayar I Hasanov, Roman A Litvinov","doi":"10.1107/S2056989025011582","DOIUrl":"https://doi.org/10.1107/S2056989025011582","url":null,"abstract":"<p><p>The asymmetric unit of the title compound, 4C<sub>28</sub>H<sub>23</sub>IN<sub>2</sub>O<sub>5</sub>S·C<sub>2</sub>H<sub>6</sub>O, contains two crystallographically independent mol-ecules and an ethanol solvent mol-ecule. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional architecture, enclosing <i>R</i> <sup>4</sup> <sub>4</sub>(23) ring motifs. C-H⋯π(ring) inter-actions and the π-π stacking between the parallel rings help to consolidate the packing. Hirshfeld surface analysis reveals that the most important contributions to the crystal packing are from H⋯H (36.1% and 38.5%), H⋯O/O⋯H (23.7% and 22.1%), H⋯C/C⋯H (20.0% and 16.1%) and H⋯I/I⋯H (6.4% and 10.1%) inter-actions.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"126-131"},"PeriodicalIF":0.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874240/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06eCollection Date: 2026-02-01DOI: 10.1107/S2056989025010989
Zola Cervantes, Lauren Bradford, Andressa Antonini Bertolazzo, Adaickapillai Mahendran, S Chantal E Stieber
The synthesis and crystal structure of the title compound N-hy-droxy-4-{2-[(2-hy-droxy-eth-yl)(phen-yl)amino]-2-oxoeth-yl}benzamide monohydrate (HPOB·H2O) is reported. The water mol-ecule is positionally disordered at 106 K. The complex crystallizes with monoclinic P21/n symmetry, and the core of the mol-ecule 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 <i>N</i>-hy-droxy-4-{2-[(2-hy-droxy-eth-yl)(phen-yl)amino]-2-oxoeth-yl}benzamide monohydrate (HPOB·H<sub>2</sub>O).","authors":"Zola Cervantes, Lauren Bradford, Andressa Antonini Bertolazzo, Adaickapillai Mahendran, S Chantal E Stieber","doi":"10.1107/S2056989025010989","DOIUrl":"https://doi.org/10.1107/S2056989025010989","url":null,"abstract":"<p><p>The synthesis and crystal structure of the title compound <i>N</i>-hy-droxy-4-{2-[(2-hy-droxy-eth-yl)(phen-yl)amino]-2-oxoeth-yl}benzamide monohydrate (<b>HPOB</b>·<b>H<sub>2</sub>O</b>) is reported. The water mol-ecule is positionally disordered at 106 K. The complex crystallizes with monoclinic <i>P</i>2<sub>1</sub>/<i>n</i> symmetry, and the core of the mol-ecule is relatively planar with the two aryl substituents rotated out of the plane. This structure highlights how <b>HPOB</b>·<b>H<sub>2</sub>O</b> has a hydroxamate moiety that adopts a <i>Z</i> conformation.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"132-137"},"PeriodicalIF":0.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874237/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06eCollection Date: 2026-02-01DOI: 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, [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 nitro-gen 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 mol-ecules are linked through weak C-H⋯π inter-actions, which direct the mol-ecular packing. To gain further insights into the inter-molecular contacts, a Hirshfeld surface analysis was performed.
{"title":"Synthesis, crystal structure, and Hirshfeld surface analysis of bis-{2-[(<i>E</i>)-(<i>p</i>-tolyl-imino)-meth-yl]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":"https://doi.org/10.1107/S2056989025011570","url":null,"abstract":"<p><p>The title compound, [Pd(C<sub>14</sub>H<sub>12</sub>NO)<sub>2</sub>], contains an <i>N,O</i>-bidentate ligand and features a square-planar Pd<sup>II</sup> atom coordinated to two chelating ligands. Each ligand binds through one nitro-gen 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 <i>trans</i> arrangement of the donor atoms giving rise to the square-planar geometry. In the crystal, the mol-ecules are linked through weak C-H⋯π inter-actions, which direct the mol-ecular packing. To gain further insights into the inter-molecular contacts, a Hirshfeld surface analysis was performed.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"138-142"},"PeriodicalIF":0.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874235/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06eCollection Date: 2026-02-01DOI: 10.1107/S2056989025011466
Daimí González Caballero, Mayra P Hernández Sánchez, Javier Alcides Ellena, Pedro Henrique de Oliveira Santiago, Estael Ochoa Rodríguez, Julio Duque Rodríguez, Armando A Paneque Quevedo
The crystal structure of 2-(3-nitro-phen-yl)-1H-benzimidazole monohydrate, C13H9N3O2·H2O, has been investigated by single-crystal X-ray diffraction. The benzimidazole derivative had its structure studied previously, but it was described in the P1 space group [Sudha et al., (2023 ▸). J. Mol. Struct.1286, 135584]. Herein, we report a reexamination of this compound, which this time crystallized in the triclinic centrosymmetric space group P1. The benzene ring and the benzimidazole group are almost coplanar, with N-C-C-C torsion angles of -2.2 (3) and -5.9 (4)° in the two independent mol-ecules in the unit cell. The crystal structure features N-H⋯O and O-H⋯N hydrogen bonds and offset π-π stacking inter-actions.
用单晶x射线衍射研究了2-（3-硝基-苯基）- 1h -苯并咪唑一水合物C13H9N3O2·H2O的晶体结构。苯并咪唑衍生物的结构先前有研究，但在P1空间群中被描述[Sudha et al.,（2023▸）]。[j].化学工程学报，2004,26(2):444 - 444。在此，我们报告了对该化合物的重新检查，这次在三斜中心对称空间群P1中结晶。苯环和苯并并硝唑基团几乎共面，两个独立分子的N-C-C-C扭转角分别为-2.2(3)°和-5.9(4)°。晶体结构具有N- h⋯O和O- h⋯N氢键和偏移π-π堆叠相互作用。
{"title":"The crystal structure of 2-(3-nitro-phen-yl)-1<i>H</i>-benzimidazole monohydrate revisited.","authors":"Daimí González Caballero, Mayra P Hernández Sánchez, Javier Alcides Ellena, Pedro Henrique de Oliveira Santiago, Estael Ochoa Rodríguez, Julio Duque Rodríguez, Armando A Paneque Quevedo","doi":"10.1107/S2056989025011466","DOIUrl":"https://doi.org/10.1107/S2056989025011466","url":null,"abstract":"<p><p>The crystal structure of 2-(3-nitro-phen-yl)-1<i>H</i>-benzimidazole monohydrate, C<sub>13</sub>H<sub>9</sub>N<sub>3</sub>O<sub>2</sub>·H<sub>2</sub>O, has been investigated by single-crystal X-ray diffraction. The benzimidazole derivative had its structure studied previously, but it was described in the <i>P</i>1 space group [Sudha <i>et al.</i>, (2023 ▸). <i>J. Mol. Struct.</i> <b>1286</b>, 135584]. Herein, we report a reexamination of this compound, which this time crystallized in the triclinic centrosymmetric space group <i>P</i>1. The benzene ring and the benzimidazole group are almost coplanar, with N-C-C-C torsion angles of -2.2 (3) and -5.9 (4)° in the two independent mol-ecules in the unit cell. The crystal structure features N-H⋯O and O-H⋯N hydrogen bonds and offset π-π stacking inter-actions.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"121-125"},"PeriodicalIF":0.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874255/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title compound [Fe(C21H13N3S)(CO)(PMe3)2] exhibits a square-pyramidal geometry, distinct from the trigonal–bipyramidal geometry in [Fe(C21H13N3S)(CO)3], due to the σ-donating properties of the two trimethylphosphane ligands. An increase in π-back-donation from the electron-rich iron center to the pyridazine moiety was also confirmed.
The title compound, [Fe(C21H13N3S)(CO)(PMe3)2] (2), bearing a 3-(dibenzo[b,d]thiophen-4-yl)-6-(pyridin-2-yl)pyridazine ligand was obtained by the reaction of [Fe(C21H13N3S)(CO)3] (1) with [Fe(PMe3)4]. Crystal structure analysis of 2 revealed that the N,N-bidentate and three monodentate ligands form a five-coordinate square-pyramidal geometry around Fe, which differs from the trigonal–bipyramidal geometry observed in 1. The steric and electronic factors were investigated by combining crystal structure and density functional theory (DFT) calculations. Compared with CO, the better σ donor properties of PMe3 induce the square-pyramidal geometry of 2, and a significant π-back-bonding interaction was confirmed between Fe and the pyridazine moiety.
{"title":"Synthesis, crystal structure and DFT study of carbonyl[3-(dibenzo[b,d]thiophen-4-yl)-6-(pyridin-2-yl-κN)pyridazine-κN1]bis(trimethylphosphane)iron(0)","authors":"Ryota Futaki , Noriko Chikaraishi Kasuga , Masakazu Hirotsu","doi":"10.1107/S2056989025010953","DOIUrl":"10.1107/S2056989025010953","url":null,"abstract":"<div><div>The title compound [Fe(C<sub>21</sub>H<sub>13</sub>N<sub>3</sub>S)(CO)(PMe<sub>3</sub>)<sub>2</sub>] exhibits a square-pyramidal geometry, distinct from the trigonal–bipyramidal geometry in [Fe(C<sub>21</sub>H<sub>13</sub>N<sub>3</sub>S)(CO)<sub>3</sub>], due to the σ-donating properties of the two trimethylphosphane ligands. An increase in π-back-donation from the electron-rich iron center to the pyridazine moiety was also confirmed.</div></div><div><div>The title compound, [Fe(C<sub>21</sub>H<sub>13</sub>N<sub>3</sub>S)(CO)(PMe<sub>3</sub>)<sub>2</sub>] (<strong>2</strong>), bearing a 3-(dibenzo[<em>b</em>,<em>d</em>]thiophen-4-yl)-6-(pyridin-2-yl)pyridazine ligand was obtained by the reaction of [Fe(C<sub>21</sub>H<sub>13</sub>N<sub>3</sub>S)(CO)<sub>3</sub>] (<strong>1</strong>) with [Fe(PMe<sub>3</sub>)<sub>4</sub>]. Crystal structure analysis of <strong>2</strong> revealed that the <em>N</em>,<em>N</em>-bidentate and three monodentate ligands form a five-coordinate square-pyramidal geometry around Fe, which differs from the trigonal–bipyramidal geometry observed in <strong>1</strong>. The steric and electronic factors were investigated by combining crystal structure and density functional theory (DFT) calculations. Compared with CO, the better σ donor properties of PMe<sub>3</sub> induce the square-pyramidal geometry of <strong>2</strong>, and a significant π-back-bonding interaction was confirmed between Fe and the pyridazine moiety.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 61-66"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963193","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 : 2026-01-01DOI: 10.1107/S205698902501117X
Katsuya Kaikake , Sotaro Kusumoto , Ren-Hua Jin
The crystal structure of a new complex between the theophylline ligand and palladium has been elucidated.
An air-stable palladium bis(benzyltheophylline) complex, [PdCl2(C14H14N4O2)2]·0.5H2O, was synthesized from 7-benzyltheophylline and palladium dichloride. Single-crystal X-ray diffraction analysis revealed that the complex adopts a centrosymmetric structure in which two theophylline ligands coordinate to the square-planar PdII center through N atoms on the imidazole ring. The crystal structure contains water molecules located at partially occupied sites (occupancy = 1/4). A notable structural feature is that the fused purine ring system of each ligand is oriented nearly perpendicular to the square-planar PdII coordination plane. In addition, the pendant phenyl ring is almost perpendicular to the fused purine ring plane, as indicated by the large torsion angle around the C5—N4—C8—C9 linkage [84.1 (2)°]. These geometric characteristics highlight the steric influence exerted by the benzyltheophylline ligand on the metal coordination environment.
{"title":"Crystal structure of trans-bis(7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione)dichloridopalladium(II) hemihydrate","authors":"Katsuya Kaikake , Sotaro Kusumoto , Ren-Hua Jin","doi":"10.1107/S205698902501117X","DOIUrl":"10.1107/S205698902501117X","url":null,"abstract":"<div><div>The crystal structure of a new complex between the theophylline ligand and palladium has been elucidated.</div></div><div><div>An air-stable palladium bis(benzyltheophylline) complex, [PdCl<sub>2</sub>(C<sub>14</sub>H<sub>14</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>]·0.5H<sub>2</sub>O, was synthesized from 7-benzyltheophylline and palladium dichloride. Single-crystal X-ray diffraction analysis revealed that the complex adopts a centrosymmetric structure in which two theophylline ligands coordinate to the square-planar Pd<sup>II</sup> center through N atoms on the imidazole ring. The crystal structure contains water molecules located at partially occupied sites (occupancy = 1/4). A notable structural feature is that the fused purine ring system of each ligand is oriented nearly perpendicular to the square-planar Pd<sup>II</sup> coordination plane. In addition, the pendant phenyl ring is almost perpendicular to the fused purine ring plane, as indicated by the large torsion angle around the C5—N4—C8—C9 linkage [84.1 (2)°]. These geometric characteristics highlight the steric influence exerted by the benzyltheophylline ligand on the metal coordination environment.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 82-85"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963253","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}
Bis(4-phenylbutan-2-one-κ2O,O′)copper(II) (P21/n) features an almost ideal square-planar CuO4 core and forms offset chains along [011] consolidated by π–π, weak π–metal and C—H⋯O contacts. Hirshfeld analysis shows dominant H⋯H contacts (54.8%); DFT (UB3LYP, ECP on Cu) gives HOMO/LUMO = −6.19/−1.83 eV (ΔE = 4.36 eV), consistent with mixed MLCT/ligand-centered transitions and high electronic stability.
In the title compound, [Cu(C10H9O2)2], which crystallizes in space group P21/n, the central CuII ion is four-coordinate and closely approaches an ideal square-planar geometry: Cu—O = 1.9173 (18)–1.920 (2) Å, O—Cu—O = 93.34 (7)°, τ4 = 0.00, CShM(square-planar) = 0.085. The crystal packing features offset chains along [011] consolidated by π–π interactions [Cg⋯Cg = 3.1293 (1) Å], weak π–metal contacts [Cg⋯Cu = 3.390 (2) Å], and C—H⋯O contacts; Hirshfeld surface analysis shows dominant H⋯H contacts (54.8%), followed by H⋯C (18.8%) and O⋯H (11.3%). DFT (UB3LYP, ECP on Cu) yields E(HOMO) = −6.19 eV, E(LUMO) = −1.83 eV, ΔE = 4.36 eV; the HOMO has a significant metal contribution while the LUMO is ligand π* in character, indicating mixed metal-to-ligand charge-transfer (MLCT)/ligand-centered transitions and high electronic stability.
{"title":"Synthesis, crystal structure, Hirshfeld surface and DFT analysis of bis(4-oxo-4-phenylbut-2-en-2-olato-κ2O,O′)copper(II)","authors":"Kyzlarkhan Siddikova , Sardor Murodov , Daminbek Ziyatov , Dilafruz Jabbarova , Jamshid Ashurov , Shakhlo Daminova","doi":"10.1107/S2056989025011089","DOIUrl":"10.1107/S2056989025011089","url":null,"abstract":"<div><div>Bis(4-phenylbutan-2-one-κ<sup>2</sup><em>O</em>,<em>O</em>′)copper(II) (<em>P</em>2<sub>1</sub>/<em>n</em>) features an almost ideal square-planar CuO<sub>4</sub> core and forms offset chains along [011] consolidated by π–π, weak π–metal and C—H⋯O contacts. Hirshfeld analysis shows dominant H⋯H contacts (54.8%); DFT (UB3LYP, ECP on Cu) gives HOMO/LUMO = −6.19/−1.83 eV (Δ<em>E</em> = 4.36 eV), consistent with mixed MLCT/ligand-centered transitions and high electronic stability.</div></div><div><div>In the title compound, [Cu(C<sub>10</sub>H<sub>9</sub>O<sub>2</sub>)<sub>2</sub>], which crystallizes in space group <em>P</em>2<sub>1</sub>/<em>n</em>, the central Cu<sup>II</sup> ion is four-coordinate and closely approaches an ideal square-planar geometry: Cu—O = 1.9173 (18)–1.920 (2) Å, O—Cu—O = 93.34 (7)°, τ<sub>4</sub> = 0.00, CShM(square-planar) = 0.085. The crystal packing features offset chains along [011] consolidated by π–π interactions [<em>Cg</em>⋯<em>Cg</em> = 3.1293 (1) Å], weak π–metal contacts [<em>Cg</em>⋯Cu = 3.390 (2) Å], and C—H⋯O contacts; Hirshfeld surface analysis shows dominant H⋯H contacts (54.8%), followed by H⋯C (18.8%) and O⋯H (11.3%). DFT (UB3LYP, ECP on Cu) yields <em>E</em>(HOMO) = −6.19 eV, <em>E</em>(LUMO) = −1.83 eV, Δ<em>E</em> = 4.36 eV; the HOMO has a significant metal contribution while the LUMO is ligand π* in character, indicating mixed metal-to-ligand charge-transfer (MLCT)/ligand-centered transitions and high electronic stability.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 77-81"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963251","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 : 2026-01-01DOI: 10.1107/S2056989025010588
Danylo S. Kreiman , Dmytro M. Korytko , Iryna S. Kuzevanova , Mihaela Dascalu , Il’ya A. Gural’skiy
Bis(2-bromoethanamminium) hexabromidostannate(IV) is a hybrid tin perovskite with 0D topology due to the presence of isolated octahedral [SnBr6]2– anions.
In the hybride title salt, (C2H7BrN)2[SnBr6], the charge of the anionic [SnBr6]2− moiety is balanced by two (H3N(CH2)2Br)+ cations. The tin(IV) atom is located on a mirror plane and has a slightly distorted octahedral coordination environment. The inorganic octahedra are discrete, thus leading to a 0D topology within the crystal structure. The two crystallographically unique organic cations have different conformations: while one has a gauche conformation, the other has an anti conformation, both without special symmetry but with positional disorder over the crystallographic mirror plane. Contacts between organic and inorganic parts in the crystal structure are ensured by N—H⋯Br hydrogen bonds and weak Br⋯Br and C—H⋯Br interactions.
{"title":"Crystal structure of bis(2-bromoethylammonium) hexabromidostannate(IV)","authors":"Danylo S. Kreiman , Dmytro M. Korytko , Iryna S. Kuzevanova , Mihaela Dascalu , Il’ya A. Gural’skiy","doi":"10.1107/S2056989025010588","DOIUrl":"10.1107/S2056989025010588","url":null,"abstract":"<div><div>Bis(2-bromoethanamminium) hexabromidostannate(IV) is a hybrid tin perovskite with 0D topology due to the presence of isolated octahedral [SnBr<sub>6</sub>]<sup>2–</sup> anions.</div></div><div><div>In the hybride title salt, (C<sub>2</sub>H<sub>7</sub>BrN)<sub>2</sub>[SnBr<sub>6</sub>], the charge of the anionic [SnBr<sub>6</sub>]<sup>2−</sup> moiety is balanced by two (H<sub>3</sub>N(CH<sub>2</sub>)<sub>2</sub>Br)<sup>+</sup> cations. The tin(IV) atom is located on a mirror plane and has a slightly distorted octahedral coordination environment. The inorganic octahedra are discrete, thus leading to a 0D topology within the crystal structure. The two crystallographically unique organic cations have different conformations: while one has a <em>gauche</em> conformation, the other has an <em>anti</em> conformation, both without special symmetry but with positional disorder over the crystallographic mirror plane. Contacts between organic and inorganic parts in the crystal structure are ensured by N—H⋯Br hydrogen bonds and weak Br⋯Br and C—H⋯Br interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 1-4"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963256","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 : 2026-01-01DOI: 10.1107/S2056989025010679
Arindam Saha , Garry S Hanan , Mihaela Cibian
The title compound crystallizes with two independent molecules in the asymmetric unit, which are connected into chains by N—H⋯O hydrogen bonds.
The title compound [systematic name: N-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxamide], C12H5F5N2O, crystallizes with two independent molecules (A and B) in the asymmetric unit in space group P1. The molecules adopt a conformation where the planes of the pentafluorophenyl and pyridyl rings have twist angles of 5.3 (1) and 14.5 (1)°. In the crystal, the molecules are connected by N—H⋯N hydrogen bonds between the amide H atom and the pyridyl nitrogen atom of an adjacent molecule to generate [110] chains of alternating A and B molecules. The packing is consolidated by C—H⋯π interactions, π–π stacking and C—H⋯O interactions and a short F⋯F contact of 2.7270 (13) Å occurs. The structures of related isonicotinamides are surveyed.
{"title":"Synthesis and structure of N-(perfluorophenyl)isonicotinamide","authors":"Arindam Saha , Garry S Hanan , Mihaela Cibian","doi":"10.1107/S2056989025010679","DOIUrl":"10.1107/S2056989025010679","url":null,"abstract":"<div><div>The title compound crystallizes with two independent molecules in the asymmetric unit, which are connected into chains by N—H⋯O hydrogen bonds.</div></div><div><div>The title compound [systematic name: <em>N</em>-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxamide], C<sub>12</sub>H<sub>5</sub>F<sub>5</sub>N<sub>2</sub>O, crystallizes with two independent molecules (<em>A</em> and <em>B</em>) in the asymmetric unit in space group <em>P</em>1. The molecules adopt a conformation where the planes of the pentafluorophenyl and pyridyl rings have twist angles of 5.3 (1) and 14.5 (1)°. In the crystal, the molecules are connected by N—H⋯N hydrogen bonds between the amide H atom and the pyridyl nitrogen atom of an adjacent molecule to generate [110] chains of alternating <em>A</em> and <em>B</em> molecules. The packing is consolidated by C—H⋯π interactions, π–π stacking and C—H⋯O interactions and a short F⋯F contact of 2.7270 (13) Å occurs. The structures of related isonicotinamides are surveyed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 19-23"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963257","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}
The cobalt(II) complex, [C30H22CoN8O4], crystallizes in the monoclinic space group P21/c, with the Co+2 ion adopting an octahedral coordination environment. The crystal structure features N—H⋯O hydrogen bonds and C—H⋯π contacts forming a chain along [011]. Hirshfeld surface analysis indicates that H⋯C/C⋯H and H⋯H contacts dominate the intermolecular interactions.
The title complex, [Co(C8H5N2O2)2(C7H6N2)2], crystallizes in the monoclinic space group P21/c with one-half of the molecule in the asymmetric unit. The Co2+ ion exhibits a distorted octahedral environment formed by two monodentate benzimidazole ligands and two bidentate benzimidazole-2-carboxylate ligands. The crystal packing features N—H⋯O hydrogen bonds and C—H⋯π contacts, which generate a chain along [011]. Hirshfeld surface analysis shows that H⋯C/C⋯H (36.2%) and H⋯H (35.3%) contacts dominate the intermolecular interactions, followed by O⋯H/H⋯O and N⋯H/H⋯N contributions.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of bis(1H-benzimidazole-κN3)bis(benzimidazole-2-carboxylato-κ2N3,O)cobalt(II)","authors":"Farangiz Khujayeva , Sardor Murodov , Rukhshona Muratkulova , Soliha Rixsiboyeva , Kambarali Turgunov , Bakhodir Tashkhodjaev , Shakhlo Daminova","doi":"10.1107/S2056989025011211","DOIUrl":"10.1107/S2056989025011211","url":null,"abstract":"<div><div>The cobalt(II) complex, [C<sub>30</sub>H<sub>22</sub>CoN<sub>8</sub>O<sub>4</sub>], crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/c</em>, with the Co<sup>+2</sup> ion adopting an octahedral coordination environment. The crystal structure features N—H⋯O hydrogen bonds and C—H⋯π contacts forming a chain along [011]. Hirshfeld surface analysis indicates that H⋯C/C⋯H and H⋯H contacts dominate the intermolecular interactions.</div></div><div><div>The title complex, [Co(C<sub>8</sub>H<sub>5</sub>N<sub>2</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>7</sub>H<sub>6</sub>N<sub>2</sub>)<sub>2</sub>], crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/c</em> with one-half of the molecule in the asymmetric unit. The Co<sup>2+</sup> ion exhibits a distorted octahedral environment formed by two monodentate benzimidazole ligands and two bidentate benzimidazole-2-carboxylate ligands. The crystal packing features N—H⋯O hydrogen bonds and C—H⋯π contacts, which generate a chain along [011]. Hirshfeld surface analysis shows that H⋯C/C⋯H (36.2%) and H⋯H (35.3%) contacts dominate the intermolecular interactions, followed by O⋯H/H⋯O and N⋯H/H⋯N contributions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 91-95"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963222","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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