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Crystal structure and Hirshfeld surface analyses, inter-action energy calculations and energy frameworks of 2-(anthracen-10-yl)-1H-benzo[d]imidazole. 2-(蒽-10-基)- 1h -苯并咪唑的晶体结构和Hirshfeld表面分析、相互作用能计算和能量框架。
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-20 eCollection Date: 2026-02-01 DOI: 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, C21H14N2, are oriented at a dihedral angle of 46.00 (2)°. In the crystal, N-H⋯N hydrogen bonds link the mol-ecules into infinite chains along the b-axis direction. In addition, C-H⋯π inter-actions 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%) inter-actions. An energy-framework calculation indicates that the electrostatic and dispersion energies are the most important contributors to the packing.

标题化合物C21H14N2中的苯并咪唑和蒽基以46.00(2)°的二面角取向。在晶体中,N- h⋯N氢键沿着b轴方向将分子连接成无限链。此外,C-H⋯π相互作用有助于填料的固结。对晶体结构的Hirshfeld表面分析表明,对晶体堆积最重要的贡献是H⋯H(47.2%)和H⋯C⋯H(39.4%)相互作用。能量框架计算表明,静电能量和色散能量是影响堆积的最重要因素。
{"title":"Crystal structure and Hirshfeld surface analyses, inter-action energy calculations and energy frameworks of 2-(anthracen-10-yl)-1<i>H</i>-benzo[<i>d</i>]imidazole.","authors":"Naser E Eltayeb, Yaseen A Almehmadi, Tuncer Hökelek, Jamal Lasri, Aidan P McKay","doi":"10.1107/S2056989025011594","DOIUrl":"https://doi.org/10.1107/S2056989025011594","url":null,"abstract":"<p><p>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 mol-ecules into infinite chains along the <i>b</i>-axis direction. In addition, C-H⋯π inter-actions 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%) inter-actions. An energy-framework calculation indicates that the electrostatic and dispersion energies are the most important contributors to the packing.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"187-190"},"PeriodicalIF":0.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874244/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140853","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}
引用次数: 0
ZnPCl7: a compositionally and structurally unprecedented metal-phospho-rus halide. ZnPCl7:一种成分和结构上前所未有的金属磷卤化物。
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-20 eCollection Date: 2026-02-01 DOI: 10.1107/S2056989026000174
Hyeonjin Seo, Seung-Tae Hong

The synthesis and crystal structure of an unprecedented compound, zinc phospho-rus hepta-chloride or catena-poly[phospho-rus tetra-chloride [[di-chlor-ido-zinc]-μ-chlorido]], ZnPCl7 or {[PCl4][ZnCl3]} n , are reported. The reaction of ZnCl2 with PCl5 in a 1:1 molar ratio at 623 K produced single crystals of ZnPCl7, which crystallizes in the ortho-rhom-bic space group Ama2. The Zn and P atoms lie on crystallographic mirror planes, as do four of the Cl atoms. One Cl atom lies on a twofold axis and one occupies a general position. Its extended structure features isolated [PCl4]+ tetra-hedra and one-dimensional chains of corner-sharing ZnCl2Cl2/2 tetra-hedra. Bond-valence sum calculations support the assignment of formal oxidation states. This discovery extends the compositional and structural landscape of mixed-metal halides.

报道了一种前所未有的化合物磷酸七氯锌或链状聚磷酸四氯锌[[二氯-锌]-μ-氯]]、ZnPCl7或{[PCl4][ZnCl3]} n的合成和晶体结构。在623 K下,ZnCl2与PCl5以1:1的摩尔比反应,生成ZnPCl7单晶,结晶在正交方阵空间群Ama2中。Zn和P原子位于晶体镜像平面上,四个Cl原子也是如此。一个氯原子位于双轴上,另一个占据一般位置。其扩展结构具有分离的[PCl4]+四面体和共角的ZnCl2Cl2/2四面体一维链。键价和计算支持形式氧化态的分配。这一发现扩展了混合金属卤化物的组成和结构景观。
{"title":"ZnPCl<sub>7</sub>: a compositionally and structurally unprecedented metal-phospho-rus halide.","authors":"Hyeonjin Seo, Seung-Tae Hong","doi":"10.1107/S2056989026000174","DOIUrl":"https://doi.org/10.1107/S2056989026000174","url":null,"abstract":"<p><p>The synthesis and crystal structure of an unprecedented compound, zinc phospho-rus hepta-chloride or <i>catena</i>-poly[phospho-rus tetra-chloride [[di-chlor-ido-zinc]-μ-chlorido]], ZnPCl<sub>7</sub> or {[PCl<sub>4</sub>][ZnCl<sub>3</sub>]} <sub><i>n</i></sub> , are reported. The reaction of ZnCl<sub>2</sub> with PCl<sub>5</sub> in a 1:1 molar ratio at 623 K produced single crystals of ZnPCl<sub>7</sub>, which crystallizes in the ortho-rhom-bic space group <i>Ama2</i>. The Zn and P atoms lie on crystallographic mirror planes, as do four of the Cl atoms. One Cl atom lies on a twofold axis and one occupies a general position. Its extended structure features isolated [PCl<sub>4</sub>]<sup>+</sup> tetra-hedra and one-dimensional chains of corner-sharing ZnCl<sub>2</sub>Cl<sub>2/2</sub> tetra-hedra. Bond-valence sum calculations support the assignment of formal oxidation states. This discovery extends the compositional and structural landscape of mixed-metal halides.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"191-193"},"PeriodicalIF":0.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874256/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140924","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}
引用次数: 0
Crystal structure of catena-poly[[tetra-aquamangan-ese(II)]-μ-1,5-dihy-droxynaphthalene-2,6-di-carboxyl-ato]. 链链-聚[[四水甘烷(II)]-μ-1,5-二羟基萘-2,6-二羧基-ato]的晶体结构。
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-20 eCollection Date: 2026-02-01 DOI: 10.1107/S205698902600040X
Hitoshi Kumagai, Nobuhiro Ogihara

The title compound, [Mn(H2dondc)(H2O)4] n or [Mn(C12H6O6)(H2O)4] n , was synthesized by the reaction of manganese(II) chloride (MnCl2), 1,5-dihy-droxynaphthalene-2,6-di-carb-oxy-lic acid (H4dondc) and lithium hydroxide (LiOH). The asymmetric unit comprises half of an MnII ion, half of a 1,5-dihy-droxynaphthalene-2,6-di-carboxyl-ate dianion (H2dondc2-) and two water mol-ecules. The MnII ion is located on a crystallographic inversion center and exhibits a six-coordinated MnO6 octa-hedral geometry. The octa-hedron is comprised of two oxygen atoms from the two H2dondc2- ligands and four oxygen atoms from the water mol-ecules. The carboxyl-ate group and naphthalene moiety lie almost coplanar to each other and show a monodentate coordination to the MnII ion. The planar H2dondc2- ligands bridge MnII ions to form a one-dimensional chain along the diagonal direction of the b and c axes. In the crystal, there are two types of intra-chain hydrogen-bonding inter-actions. The first is between the phenolic hydroxyl groups and carboxyl-ate groups. The phenolic hydroxyl groups of the ligand are protonated and act as intra-chain hydrogen-bonding donors to coordinated oxygen atoms of the carboxyl-ate groups. The other is between coordinated water mol-ecules and non-coordinated oxygen atoms of the carboxyl-ate groups. The parallel chains are connected not only by inter-chain hydrogen-bonding inter-actions between coordinated water mol-ecules and phenolic hydroxyl groups but also by inter-chain hydrogen-bonding inter-actions between coordinated water mol-ecules to give two-dimensional networks. The chains are further connected by inter-chain π-π stacking inter-actions between the naphthalene moieties.

以氯化锰(MnCl2)、1,5-二氢萘-2,6-二碳氧酸(H4dondc)和氢氧化锂(LiOH)为原料,合成了标题化合物[Mn(H2dondc)(H2O)4] n或[Mn(C12H6O6)(H2O)4] n。不对称单元由一半的MnII离子、一半的1,5-二氢萘-2,6-二羧酸离子(H2dondc2-)和两个水分子组成。MnII离子位于晶体学反转中心,呈现六配位MnO6八面体几何结构。八面体由两个H2dondc2-配体中的两个氧原子和四个水分子中的氧原子组成。羧酸基与萘基几乎共面,与MnII离子呈单齿配位。平面H2dondc2-配体桥接MnII离子,沿b轴和c轴的对角线方向形成一维链。在晶体中,有两种类型的链内氢键相互作用。第一个是在酚羟基和羧酸基团之间。配体的酚羟基被质子化,并作为链内氢键的供体给羧酸基的配位氧原子。另一种是在配位的水分子和羧酸基的非配位氧原子之间。平行链不仅通过配位水分子与酚羟基之间的链间氢键相互作用连接,而且通过配位水分子之间的链间氢键相互作用连接,形成二维网络。这些链通过萘基团之间的链间π-π堆叠相互作用进一步连接。
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引用次数: 0
Hexa-kis-[di-methyl-tin(IV) difluoride] potassium iodide, 6Me2SnF2·KI: linear rods of potassium iodide penetrating the pores in planar layers of di-methyl-tin(IV) difluoride. 六-kis-[二甲基锡(IV)二氟化]碘化钾,6Me2SnF2·KI:穿透二甲基锡(IV)二氟化平面层孔隙的线状碘化钾棒。
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-16 eCollection Date: 2026-02-01 DOI: 10.1107/S2056989026000265
Johanna Vages, Tobias Gieschen, Kornelius Neue, Hans Reuter

The hexa-gonal host-guest title compound, poly[hexa-kis-[[di-methyl-tin(IV)]-di-μ-fluorido] potassium iodide], {[Sn(CH3)2F2]6·KI} n or (Me2SnF2)6·KI, represents a layer structure of distorted {Me2SnF4/2} octa-hedra corner-linked via μ2-bonding fluorine atoms. Distortion of the octa-hedra 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 octa-hedra are arranged according to a snub hexa-gonal tiling (sr{3,6}) resulting in small trigonal and larger hexa-gonal 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.

六角形主客体标题化合物聚[hexa-kis-[[二甲基锡(IV)]-di-μ-氟]碘化钾],{[Sn(CH3)2F2]6·KI} n或(Me2SnF2)6·KI,代表了通过μ2键氟原子角连接的扭曲{Me2SnF4/2}八面体的层状结构。八面体的畸变不仅与键长[d(Sn-C) = 2.089 (2) Å, d(Sn-F) = 2.077 (1)/2.080 (1), 2.252 (1)/2.266 (1) Å]有关,还与键角[< (C-Sn-C) = 162.2(1)°,< (F-Sn-F) = 77.11(7)-119.57(5)°]有关,导致氟原子在中心锡原子周围形成不规则的四边形准赤道平面。在平面(001)层中,八面体按照一个倾斜的六边形平铺排列(sr{3,6}),形成小的三角形和大的六边形孔隙。后者被钾离子[d(F⋯K) = 2.702 (2) Å, 6x]占据,而钾离子又与碘离子[d(K⋯I) = 3.6702 (2) Å, 2x]形成垂直于相邻层的线性棒。
{"title":"Hexa-kis-[di-methyl-tin(IV) difluoride] potassium iodide, 6Me<sub>2</sub>SnF<sub>2</sub>·KI: linear rods of potassium iodide penetrating the pores in planar layers of di-methyl-tin(IV) difluoride.","authors":"Johanna Vages, Tobias Gieschen, Kornelius Neue, Hans Reuter","doi":"10.1107/S2056989026000265","DOIUrl":"https://doi.org/10.1107/S2056989026000265","url":null,"abstract":"<p><p>The hexa-gonal host-guest title compound, poly[hexa-kis-[[di-methyl-tin(IV)]-di-μ-fluorido] potassium iodide], {[Sn(CH<sub>3</sub>)<sub>2</sub>F<sub>2</sub>]<sub>6</sub>·KI} <sub><i>n</i></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>} octa-hedra corner-linked <i>via</i> μ<sub>2</sub>-bonding fluorine atoms. Distortion of the octa-hedra concerns not only bond lengths [<i>d</i>(Sn-C) = 2.089 (2) Å, <i>d</i>(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 octa-hedra are arranged according to a snub hexa-gonal tiling (sr{3,6}) resulting in small trigonal and larger hexa-gonal pores. The latter are occupied by potassium ions [<i>d</i>(F⋯K) = 2.702 (2) Å, 6×], which in turn form linear rods with iodine ions [<i>d</i>(K⋯I) = 3.6702 (2) Å, 2×) perpendicular to adjacent layers.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"163-167"},"PeriodicalIF":0.6,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874249/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140832","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}
引用次数: 0
Synthesis and structure of {methyl (Z)-2-[4-(di-meth-yl-amino)-benzyl-idene]hydrazine-1-carbodi-thio-ate-κ2 N 2,S}bis-(tri-phenyl-phosphine-κP)copper(I) nitrate carbon tetra-chloride monosolvate. {甲基(Z)-2-[4-(二甲基基氨基)-苄基-氨基]肼-1-碳二硫酸-κ2 N 2,S}二-(三苯基膦-κ p)铜(I)硝酸碳四氯化单溶剂的合成与结构
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-16 eCollection Date: 2026-02-01 DOI: 10.1107/S2056989026000228
Liji Muthirakalayil Abraham, Banmankhraw Dkhar, Amirthalingam Arunkumar, Thangaraja Chinnathangavel, Kolandaivelu Saminathan, Marappan Velusamy, Venugopal Rajendiran

In the title compound, [Cu(C11H15N3S2){P(C6H5)3}2]NO3·CCl4, the carbon tetra-chloride solvent mol-ecule is presumed to have originated as an impurity in the chloro-form solvent used. The coordination environment around the copper(I) ion is a distorted CuNSP2 tetra-hedron, 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.

在标题化合物[Cu(C11H15N3S2){P(C6H5)3}2]NO3·CCl4中,四氯化碳溶剂分子被认为是作为所使用的氯化物溶剂中的杂质而产生的。铜(I)离子周围的配位环境为扭曲的CuNSP2四面体,结构指数τ4为0.844。在扩展结构中,阳离子和阴离子由N-H⋯O氢键连接。与静电力一起,C-H⋯N, C-H⋯S和C-H⋯O氢键有助于巩固晶体包装。
{"title":"Synthesis and structure of {methyl (<i>Z</i>)-2-[4-(di-meth-yl-amino)-benzyl-idene]hydrazine-1-carbodi-thio-ate-κ<sup>2</sup> <i>N</i> <sup>2</sup>,<i>S</i>}bis-(tri-phenyl-phosphine-κ<i>P</i>)copper(I) nitrate carbon tetra-chloride monosolvate.","authors":"Liji Muthirakalayil Abraham, Banmankhraw Dkhar, Amirthalingam Arunkumar, Thangaraja Chinnathangavel, Kolandaivelu Saminathan, Marappan Velusamy, Venugopal Rajendiran","doi":"10.1107/S2056989026000228","DOIUrl":"https://doi.org/10.1107/S2056989026000228","url":null,"abstract":"<p><p>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 tetra-chloride solvent mol-ecule is presumed to have originated as an impurity in the chloro-form solvent used. The coordination environment around the copper(I) ion is a distorted CuNSP<sub>2</sub> tetra-hedron, 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.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"168-172"},"PeriodicalIF":0.6,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874262/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140935","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}
引用次数: 0
Synthesis and structure of catena-poly[[[bis-(pyridin-2-yl)amine]-cadmium(II)]-di-μ2-azido]. 链链聚[[[双-(吡啶-2-基)胺]-镉(II)]-二μ2-叠氮]的合成与结构
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-16 eCollection Date: 2026-02-01 DOI: 10.1107/S2056989026000289
Zouaoui Setifi, Fatima Setifi, Joel T Mague, Mohammed Hadi Al-Douh

In the title compound, [Cd(N3)2(C10H9N3)] n , the cadmium(II) ion displays a distorted CdN6 octa-hedral geometry arising from one bidentate ligand and four azide ions and forms zigzag polymeric [100] chains via the bridging azide ions, both of which show μ1,1 (end-on) coordination. Adjacent chains are linked into layers via N-H⋯N hydrogen bonds. Hirshfeld surface analysis was used to qu-antify the inter-molecular inter-actions.

在标题化合物[Cd(N3)2(C10H9N3)] n中,镉(II)离子由1个双齿配体和4个叠氮化物离子组成畸变CdN6八面体,并通过叠氮化物离子桥接形成之字形聚合物[100]链,两者均表现出μ1,1(端对端)配位。相邻的链通过N- h⋯N氢键连接成层。Hirshfeld表面分析用于定量测定分子间相互作用。
{"title":"Synthesis and structure of <i>catena</i>-poly[[[bis-(pyridin-2-yl)amine]-cadmium(II)]-di-μ<sub>2</sub>-azido].","authors":"Zouaoui Setifi, Fatima Setifi, Joel T Mague, Mohammed Hadi Al-Douh","doi":"10.1107/S2056989026000289","DOIUrl":"https://doi.org/10.1107/S2056989026000289","url":null,"abstract":"<p><p>In the title compound, [Cd(N<sub>3</sub>)<sub>2</sub>(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)] <sub><i>n</i></sub> , the cadmium(II) ion displays a distorted CdN<sub>6</sub> octa-hedral geometry arising from one bidentate ligand and four azide ions and forms zigzag polymeric [100] chains <i>via</i> the bridging azide ions, both of which show μ<sub>1,1</sub> (end-on) coordination. Adjacent chains are linked into layers <i>via</i> N-H⋯N hydrogen bonds. Hirshfeld surface analysis was used to qu-antify the inter-molecular inter-actions.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"173-177"},"PeriodicalIF":0.6,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874238/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140899","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}
引用次数: 0
Syntheses, crystal structures and Hirshfeld surface analyses of (E)-1-[2,2-di-chloro-1-(2,3-di-meth-oxyphen-yl)ethen-1-yl]-2-phenyl-diazene and (E)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(2,3-di-meth-oxy-phen-yl)ethen-1-yl]diazene. (E)-1-[2,2-二氯-1-(2,3-二甲基-氧苯基)乙烯-1-基]-2-苯基重氮烯和(E)-1-(4-氯苯基)-2-[2,2-二氯-1-(2,3-二甲基-氧苯基)乙烯-1-基]重氮烯的合成、晶体结构和Hirshfeld表面分析
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-13 eCollection Date: 2026-02-01 DOI: 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. (E)-1-[2,2-di-chloro-1-(2,3-di-meth-oxy-phen-yl)ethen-1-yl]-2-phenyl-diazene, C16H14Cl2N2O2, (I), crystallizes in space group P21/c with Z = 4, and (E)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(2,3-di-meth-oxy-phen-yl)ethen-1-yl]diazene, C16H13Cl3N2O2, (II), in the space group P1 with Z = 4. In the crystal structure of (I), the mol-ecules form layers parallel to the (010) plane through C-H⋯π and C-Cl⋯π inter-actions and van der Waals inter-actions between these layers consolidate the packing. There are two symmetry-independent mol-ecules in the asymmetric unit of (II). In the crystal, mol-ecules are connected by C-H⋯O and C-H⋯Cl hydrogen bonds, forming a three-dimensional network. C-Cl⋯π inter-actions also contribute to the packing. The inter-molecular contacts in the crystals (I) and (II) were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

报道了两种相似偶氮化合物的晶体结构和赫希菲尔德表面分析。(E)-1-[2,2-二氯-1-(2,3-二甲基-氧-苯基)乙烯-1-基]-2-苯基二氮烯,C16H14Cl2N2O2, (I)在Z = 4的P21/c空间群中结晶;(E)-1-(4-氯-苯基)-2-[2,2-二氯-1-(2,3-二甲基-氧-苯基)乙烯-1-基]二氮烯,C16H13Cl3N2O2, (II)在Z = 4的P1空间群中结晶。在(I)的晶体结构中,分子通过C-H⋯π和C-Cl⋯π的相互作用以及这些层之间的范德华相互作用巩固了填料形成平行于(010)平面的层。在(II)的不对称单元中有两个不对称的分子。在晶体中,分子通过C-H⋯O和C-H⋯Cl氢键连接,形成三维网络。C-Cl⋯π相互作用也有助于堆积。利用Hirshfeld表面分析和二维指纹图谱分析了晶体(I)和晶体(II)的分子间接触。
{"title":"Syntheses, crystal structures and Hirshfeld surface analyses of (<i>E</i>)-1-[2,2-di-chloro-1-(2,3-di-meth-oxyphen-yl)ethen-1-yl]-2-phenyl-diazene and (<i>E</i>)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(2,3-di-meth-oxy-phen-yl)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":"https://doi.org/10.1107/S2056989026000137","url":null,"abstract":"<p><p>The crystal structures and Hirshfeld surface analyses of two similar azo compounds are reported. (<i>E</i>)-1-[2,2-di-chloro-1-(2,3-di-meth-oxy-phen-yl)ethen-1-yl]-2-phenyl-diazene, C<sub>16</sub>H<sub>14</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>2</sub>, (<b>I</b>), crystallizes in space group <i>P</i>2<sub>1</sub>/<i>c</i> with <i>Z</i> = 4, and (<i>E</i>)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(2,3-di-meth-oxy-phen-yl)ethen-1-yl]diazene, C<sub>16</sub>H<sub>13</sub>Cl<sub>3</sub>N<sub>2</sub>O<sub>2</sub>, (<b>II</b>), in the space group <i>P</i>1 with <i>Z</i> = 4. In the crystal structure of (<b>I</b>), the mol-ecules form layers parallel to the (010) plane through C-H⋯π and C-Cl⋯π inter-actions and van der Waals inter-actions between these layers consolidate the packing. There are two symmetry-independent mol-ecules in the asymmetric unit of (<b>II</b>). In the crystal, mol-ecules are connected by C-H⋯O and C-H⋯Cl hydrogen bonds, forming a three-dimensional network. C-Cl⋯π inter-actions also contribute to the packing. The inter-molecular contacts in the crystals (<b>I</b>) and (<b>II</b>) were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"156-162"},"PeriodicalIF":0.6,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874258/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140815","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}
引用次数: 0
Crystal structure of tris-[4-(3,4-di-meth-oxy-thio-phen-2-yl)phen-yl]amine. 三-[4-(3,4-二甲基氧基硫代苯基)苯基]胺的晶体结构。
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-08 eCollection Date: 2026-02-01 DOI: 10.1107/S2056989026000058
Masafumi Yano, Yukiyasu Kashiwagi, Koki Oishi, Minori Yano, Koichi Mitsudo

In the title compound tris-[4-(3,4-di-meth-oxy-thio-phen-2-yl)phen-yl]amine (DMOT-TPA), C36H33NO6S3, the central nitro-gen atom shows no pyramidalization, with the three para-phenyl-ene rings arranged in a propeller-like geometry. Each thio-phene ring is twisted by about 25-29° relative to the adjacent phenyl-ene ring, giving a distorted π-conjugated framework. In the crystal, mol-ecules are linked through multiple C-H⋯π inter-actions into two-dimensional sheets, which extend into a three-dimensional network. A Cambridge Structural Database survey revealed no prior examples of tri-phenyl-amines bearing 3,4-di-meth-oxy-thio-phen units at the para positions. This unique structure provides new insights into the design of redox-active organic materials.

在标题化合物(DMOT-TPA) C36H33NO6S3中,三[4-(3,4-二甲基-氧-硫-苯基-2-基)苯基]胺(DMOT-TPA) C36H33NO6S3中,中心氮原子未发生金字塔化,三个对苯基环呈螺旋桨状排列。每个噻吩环相对于相邻的苯基环扭曲约25-29°,形成扭曲的π共轭框架。在晶体中,分子-分子通过多个C-H⋯π相互作用连接成二维薄片,其延伸成三维网络。剑桥结构数据库调查显示,以前没有在对位上含有3,4-二甲基-氧-噻吩单位的三苯基胺的例子。这种独特的结构为氧化还原活性有机材料的设计提供了新的见解。
{"title":"Crystal structure of tris-[4-(3,4-di-meth-oxy-thio-phen-2-yl)phen-yl]amine.","authors":"Masafumi Yano, Yukiyasu Kashiwagi, Koki Oishi, Minori Yano, Koichi Mitsudo","doi":"10.1107/S2056989026000058","DOIUrl":"https://doi.org/10.1107/S2056989026000058","url":null,"abstract":"<p><p>In the title compound tris-[4-(3,4-di-meth-oxy-thio-phen-2-yl)phen-yl]amine (DMOT-TPA), C<sub>36</sub>H<sub>33</sub>NO<sub>6</sub>S<sub>3</sub>, the central nitro-gen atom shows no pyramidalization, with the three <i>para</i>-phenyl-ene rings arranged in a propeller-like geometry. Each thio-phene ring is twisted by about 25-29° relative to the adjacent phenyl-ene ring, giving a distorted π-conjugated framework. In the crystal, mol-ecules are linked through multiple C-H⋯π inter-actions into two-dimensional sheets, which extend into a three-dimensional network. A Cambridge Structural Database survey revealed no prior examples of tri-phenyl-amines bearing 3,4-di-meth-oxy-thio-phen units at the <i>para</i> positions. This unique structure provides new insights into the design of redox-active organic materials.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"148-151"},"PeriodicalIF":0.6,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874259/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140802","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}
引用次数: 0
Crystal structures of (S)-(-)-1-(4-chloro-phen-yl)-N-[(pyridin-2-yl)methyl-idene]ethan-1-amine and its cis-di-chlorido-{(S)-(-)-1-(4-chloro-phen-yl)-N-[(pyridin-2-yl)methyl-idene]ethan-1-amine}palladium(II) complex. (S)-(-)-1-(4-氯-苯基)- n-[(吡啶-2-基)甲基二烯]乙二胺及其顺式二氯-{(S)-(-)-1-(4-氯-苯基)- n-[(吡啶-2-基)甲基二烯]乙二胺}钯(II)配合物的晶体结构
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-08 eCollection Date: 2026-02-01 DOI: 10.1107/S2056989025011430
Teresa Pacheco-Álvarez, Alejandro Yañez-Cabrera, C Claudia P Villamizar, Pankaj Sharma, Bertin Anzaldo, Angel Mendoza, Guadalupe Hernández Téllez

One of the title compounds, the chiral Schiff base (S)-(-)-1-(4-chloro-phen-yl)-N-[(pyridin-2-yl)methyl-idene]ethan-1-amine (C14H13ClN2) crystallizes in the monoclinic Sohncke space group P21 with one mol-ecule in the asymmetric unit. The ligand is obtained by condensation of (S)-(-)-1-(4-chloro-phen-yl)ethan-1-amine with 2-pyridine-carboxaldehyde. Its palladium(II) chloride complex, cis-di-chlorido-{(S)-(-)-1-(4-chloro-phen-yl)-N-[(pyridin-2-yl)methyl-idene]ethan-1-amine-κ2 N,N'}palladium(II), [PdCl2(C14H13ClN2)], crystallizes in the ortho-rhom-bic Sohncke space group P212121, with one mol-ecule in the asymmetric unit. The central PdII atom adopts a slightly distorted square-planar coordination environment, defined by two nitro-gen donors (pyridyl-N and imine-N) and two chlorido ligands in a cis arrangement.

其中,手性席夫碱(S)-(-)-1-(4-氯-苯基)- n-[(吡啶-2-基)甲基二烯]-1-胺(C14H13ClN2)在单斜Sohncke空间群P21中结晶,在不对称单元中有一个分子。该配体由(S)-(-)-1-(4-氯-苯基)乙二胺与2-吡啶-甲醛缩合而成。钯(II)氯配合物顺式二氯-{(S)-(-)-1-(4-氯-苯基)-N-[(吡啶-2-基)甲基二烯]乙比1-胺-κ2 N,N′}钯(II), [PdCl2(C14H13ClN2)]在邻方正Sohncke空间群P212121中结晶,在不对称单元中有1个分子。中心PdII原子采用轻微扭曲的方平面配位环境,由两个氮给体(pyridyl-N和亚胺- n)和两个氯基配体顺式排列定义。
{"title":"Crystal structures of (<i>S</i>)-(-)-1-(4-chloro-phen-yl)-<i>N</i>-[(pyridin-2-yl)methyl-idene]ethan-1-amine and its <i>cis</i>-di-chlorido-{(<i>S</i>)-(-)-1-(4-chloro-phen-yl)-<i>N</i>-[(pyridin-2-yl)methyl-idene]ethan-1-amine}palladium(II) complex.","authors":"Teresa Pacheco-Álvarez, Alejandro Yañez-Cabrera, C Claudia P Villamizar, Pankaj Sharma, Bertin Anzaldo, Angel Mendoza, Guadalupe Hernández Téllez","doi":"10.1107/S2056989025011430","DOIUrl":"https://doi.org/10.1107/S2056989025011430","url":null,"abstract":"<p><p>One of the title compounds, the chiral Schiff base (<i>S</i>)-(-)-1-(4-chloro-phen-yl)-<i>N</i>-[(pyridin-2-yl)methyl-idene]ethan-1-amine (C<sub>14</sub>H<sub>13</sub>ClN<sub>2</sub>) crystallizes in the monoclinic Sohncke space group <i>P</i>2<sub>1</sub> with one mol-ecule in the asymmetric unit. The ligand is obtained by condensation of (<i>S</i>)-(-)-1-(4-chloro-phen-yl)ethan-1-amine with 2-pyridine-carboxaldehyde. Its palladium(II) chloride complex, <i>cis</i>-di-chlorido-{(<i>S</i>)-(-)-1-(4-chloro-phen-yl)-<i>N</i>-[(pyridin-2-yl)methyl-idene]ethan-1-amine-κ<sup>2</sup> <i>N</i>,<i>N</i>'}palladium(II), [PdCl<sub>2</sub>(C<sub>14</sub>H<sub>13</sub>ClN<sub>2</sub>)], crystallizes in the ortho-rhom-bic Sohncke space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, with one mol-ecule in the asymmetric unit. The central Pd<sup>II</sup> atom adopts a slightly distorted square-planar coordination environment, defined by two nitro-gen donors (pyridyl-N and imine-N) and two chlorido ligands in a <i>cis</i> arrangement.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"143-147"},"PeriodicalIF":0.6,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874261/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140838","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}
引用次数: 0
Crystal structure and Hirshfeld surface analysis of 1-(2-chloro-acet-yl)-3-methyl-2,6-bis-(4-methylphen-yl)piperidin-4-one. 1-(2-氯乙酰基)-3-甲基-2,6-双-(4-甲基苯基)胡椒碱-4-酮的晶体结构和Hirshfeld表面分析。
IF 0.6 Q4 CRYSTALLOGRAPHY Pub Date : 2026-01-08 eCollection Date: 2026-02-01 DOI: 10.1107/S2056989026000083
Sivagnanam Divyabharathi, Krishnan Rajeswari, Thankakan Vidhyasagar, Sivashanmugam Selvanayagam

In the crystal structure of the title compound, C22H24ClNO2, the piperidine ring adopts a boat conformation. Intra- and inter-molecular C-H⋯Cl hydrogen bonds are observed. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (56.1%).

在标题化合物C22H24ClNO2的晶体结构中,哌啶环呈船形构象。观察到分子内和分子间的C-H⋯Cl氢键。分子间相互作用被quantified并使用Hirshfeld表面分析进行分析,揭示H⋯H相互作用对晶体堆积的贡献最大(56.1%)。
{"title":"Crystal structure and Hirshfeld surface analysis of 1-(2-chloro-acet-yl)-3-methyl-2,6-bis-(4-methylphen-yl)piperidin-4-one.","authors":"Sivagnanam Divyabharathi, Krishnan Rajeswari, Thankakan Vidhyasagar, Sivashanmugam Selvanayagam","doi":"10.1107/S2056989026000083","DOIUrl":"https://doi.org/10.1107/S2056989026000083","url":null,"abstract":"<p><p>In the crystal structure of the title compound, C<sub>22</sub>H<sub>24</sub>ClNO<sub>2</sub>, the piperidine ring adopts a boat conformation. Intra- and inter-molecular C-H⋯Cl hydrogen bonds are observed. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (56.1%).</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 2","pages":"152-155"},"PeriodicalIF":0.6,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874253/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140873","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}
引用次数: 0
期刊
Acta Crystallographica Section E: Crystallographic Communications
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