Acta Crystallographica Section C Structural Chemistry最新文献_第2页

New ternary boride MgNiB₄: structural and hydriding properties. 新型三元硼化物MgNiB4：结构与氢化性能。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-06 DOI: 10.1107/S2053229625003821

Nazar Pavlyuk, Alina Bondaruk, Anatoliy Zelinski, Beata Rozdzynska-Kielbik, Damian Kulawik, Wojciech Ciesielski, Volodymyr Pavlyuk

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NaAl(SO₄)F₂: a single-layer two-dimensional perovskite. NaAl(SO4)F2：单层二维钙钛矿。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-27 DOI: 10.1107/S2053229625004280

Armel Le Bail, Lorentz Petter Lossius, Jone Finnestad

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Synthesis and structure analysis of a cobalt(III) coordination compound obtained from a redox-active phenolate ligand and cobalt(II). 由氧化还原活性酚酸盐配体和钴（II）合成的钴（III）配位化合物的合成和结构分析。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-28 DOI: 10.1107/S2053229625004309

Carlos Eduardo Tartaglia Bruzeguini, Rodrigo Iraha Bezerra, Marcos Antonio Ribeiro

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Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking interactions. (E)-3-叔丁基-n -[（2-硝基苯基）甲基]-1-苯基- 1h -吡唑-5-胺的合成及晶体结构：一种具有增强π-堆叠作用的共面席夫碱。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-29 DOI: 10.1107/S2053229625004334

Fernando Cuenú-Cabezas, Mayra C Diaz Bernal, Jovanny A Gómez Castaño

{"title":"Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking interactions.","authors":"Fernando Cuenú-Cabezas, Mayra C Diaz Bernal, Jovanny A Gómez Castaño","doi":"10.1107/S2053229625004334","DOIUrl":"10.1107/S2053229625004334","url":null,"abstract":"The pyrazole-based Schiff base (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine, C20H20N4O2, was synthesized in a straightforward manner via a solventless maceration technique, and its structure elucidated through spectroscopic characterization and single-crystal X-ray diffraction analysis. The compound exhibits a degree of coplanarity, influenced by the ortho-nitro group on a phenyl ring. Crystal structure analysis, complemented by Hirshfeld surface analysis and QTAIM-C calculations, reveals that the crystal packing is mainly stabilized by a network of π-stacking and dispersion interactions. Notably, H...C π-stacking interactions, particularly those between ortho- and para-C-H atoms of phenyl groups, play a significant role in the packing motif. The Hirshfeld surface also reveals a 5.8% contribution from H...N contacts, involving aliphatic H atoms interacting with a pyrazole N atom. CE-B3LYP calculations highlight the dominance of dispersion forces in the crystal, with the strongest interaction energy calculated to be -58.9 kJ mol-1 between the central molecule and the molecular pair related by the identity symmetry operation (x, y, z). These findings provide insights into the structure-property relationships of this compound and contribute to understanding crystal engineering principles for designing new materials.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"365-373"},"PeriodicalIF":0.7,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144172347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Topological structural diversification of zinc coordination polymers caused by the spacers of different dicarboxylates. 锌配位聚合物拓扑结构的多样化是由不同的二羧酸酯间隔引起的。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-27 DOI: 10.1107/S2053229625004528

Junfeng Wang, Qimeng Liu, Dong Liu

{"title":"Topological structural diversification of zinc coordination polymers caused by the spacers of different dicarboxylates.","authors":"Junfeng Wang, Qimeng Liu, Dong Liu","doi":"10.1107/S2053229625004528","DOIUrl":"10.1107/S2053229625004528","url":null,"abstract":"As a new generation of multi-functional materials, crystalline coordination polymers have attracted widespread attention due to their fascinating framework structures, interesting topologies and potential applications. Two new coordination polymers, namely, poly[[μ2-trans-1,2-bis(pyridin-3-yl)ethylene-κ2N:N']bis(μ3-terephthalato-κ3O:O':O'')dizinc(II)], [Zn2(C8H4O4)2(C12H10N2)]n or [Zn2(tp)2(3,3'-dpe)]n, (I), and poly[diaqua[μ2-trans-1,2-bis(pyridin-3-yl)-ethylene-κ2N:N']bis(μ2-furan-2,5-dicarboxylate-κ2O:O')dizinc(II)], [Zn2(C6H2O5)2(C12H10N2)(H2O)2]n or [Zn2(fdc)2(3,3'-dpe)(H2O)2]n, (II), have been prepared by the hydrothermal reactions between Zn(NO3)2·6H2O and trans-1,2-bis(pyridin-3-yl)ethylene (3,3'-dpe) with two similar dicarboxylic acids, i.e. terephthalic acid (H2tp) and furan-2,5-dicarboxylic acid (H2fdc), respectively. The coordination framework of (I) is a 3D pcu net with the point symbol 41263. The void space of the single framework in (I) is filled by the mutual interpenetration of two crystallographically equivalent networks, forming a threefold interpenetrating 3D architecture. Compound (II) is a 2D 3-connected coordination network parallel to the bc plane with the Schläfli symbol 63. Neighbouring 2D coordination networks are further connected to each other via hydrogen-bonding interactions to produce a 3D supramolecular framework. The thermal stability and photoluminescence properties of these two coordination polymers have also been investigated.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"351-357"},"PeriodicalIF":0.7,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144141175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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High-pressure crystal structure of n-hexylamine. 正己胺的高压晶体结构。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-27 DOI: 10.1107/S2053229625004504

Bernadetta Kuleczka, Natalia Sacharczuk, Anna Olejniczak, Marcin Podsiadło

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Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands. 一类苯基取代桥接四氧羰基配体双金属配合物的合成及晶体结构。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-09 DOI: 10.1107/S2053229625003584

Ashlyn A Kamin, Phuong H Le, E J Brannan, Paige M Gannon, Sebastian Krajewski, Werner Kaminsky, Dianne J Xiao

{"title":"Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","authors":"Ashlyn A Kamin, Phuong H Le, E J Brannan, Paige M Gannon, Sebastian Krajewski, Werner Kaminsky, Dianne J Xiao","doi":"10.1107/S2053229625003584","DOIUrl":"10.1107/S2053229625003584","url":null,"abstract":"Seven dinuclear metal complexes and one trinuclear metal complex have been synthesized using the redox-active diphenyl-substituted tetraoxolene 2,5-dihydroxy-3,6-diphenyl-1,4-benzoquinone (H2Ph2dhbq, C18H12O4) as a bridging ligand and tris[(pyridin-2-yl)methyl]amine (TPA, C18H18N4) as a tetradentate terminal ligand. Single-crystal X-ray diffraction data confirm the final redox states of all components, revealing both expected and unexpected redox behavior across the eight reported complexes. Metal complexes with the formula [MII2(Ph2dhbq2-)(TPA)2]2+ can be synthesized from Mn, Fe, Co, Ni, Zn, and Ru, using either the oxidized ligand H2Ph2dhbq or a combination of the reduced ligand H4Ph2dhbq and an in-situ oxidant. Additionally, switching to Group 13 elements, such as Ga, facilitates the formation of the related [MIII2(Ph2dhbq4-)(TPA)2]2+ complex, wherein the ligand remains in its initial reduced state.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"299-309"},"PeriodicalIF":0.7,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12138256/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143959103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Exploration of the structure and interactions of 4-(dimethylamino)-3-methylphenyl N-methylcarbamate (Aminocarb). 4-（二甲氨基）-3-甲基苯基n -氨基甲酸酯（Aminocarb）的结构和相互作用的探索。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-13 DOI: 10.1107/S205322962500378X

Oluwatoyin Akerele, Andreas Lemmerer

{"title":"Exploration of the structure and interactions of 4-(dimethylamino)-3-methylphenyl N-methylcarbamate (Aminocarb).","authors":"Oluwatoyin Akerele, Andreas Lemmerer","doi":"10.1107/S205322962500378X","DOIUrl":"10.1107/S205322962500378X","url":null,"abstract":"Aminocarb [4-(dimethylamino)-3-methylphenyl N-methylcarbamate, C11H16N2O2], a synthetic pesticide, was crystallized and characterized by single-crystal and powder X-ray diffraction. In the solid state, the molecules have a strong chain N-H...O hydrogen bond with a strength of -29.37 kJ mol-1 and a short C-H...π contact that build a wave-like three-dimensional structure. The structural stability and intermolecular interaction of Aminocarb were investigated using differential scanning calorimetry (DSC) and density functional theory (DFT). The results show that the compound is chemically stable, and the two dominating interactions are electrostatic and dispersion energies. An electrostatic potential map reveals the binding sites of the molecules for reactivity. The understanding of the structural stability and interactions in Aminocarb provided in this study could be used to design new compounds with improved solubility and bioavailability. The dimethylamino group and the methyl group on the carbamate could be modified with other alkyl groups, which might reduce the Aminocarb toxicity, thereby leading to the development of safe, efficient and cost-effective compounds.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"310-318"},"PeriodicalIF":0.7,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12138253/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143952594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ca(BF₄)₂·xH₂O redefined from powder diffraction as hydrogen-bonded Ca(H₂O)₄(BF₄)₂ ribbons. Ca(BF4)2·xH2O通过粉末衍射重新定义为氢键Ca(H2O)4(BF4)2带。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-19 DOI: 10.1107/S2053229625004395

Armel Le Bail

引用次数: 0

Structure, intermolecular interactions and charge-density distribution of 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and 4-hydroxybenzoic acid: a combined experimental and theoretical study. 2-氨基-4-甲氧基-6-甲基嘧啶与甲基氨基磺酸和4-羟基苯甲酸的结构、分子间相互作用及电荷密度分布：实验与理论结合研究

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-05-01 Epub Date: 2025-04-15 DOI: 10.1107/S2053229625002517

Hemalatha Balasubramanian, Veerapandian Vallapandian, Kumaradhas Poomani

{"title":"Structure, intermolecular interactions and charge-density distribution of 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and 4-hydroxybenzoic acid: a combined experimental and theoretical study.","authors":"Hemalatha Balasubramanian, Veerapandian Vallapandian, Kumaradhas Poomani","doi":"10.1107/S2053229625002517","DOIUrl":"https://doi.org/10.1107/S2053229625002517","url":null,"abstract":"The salts 2-amino-4-methoxy-6-methylpyrimidinium N-methylsulfamate, C6H10N3O+·CH4NO3S-, I, and 2-amino-4-methoxy-6-methylpyrimidinium 4-hydroxybenzoate, C6H10N3O+·C7H5O3-, II, have been synthesized and characterized by single-crystal X-ray diffraction. The protonation process takes place in both salts from acid to base. In both salts, the ring and amine N atoms, and the sulfoxide and carboxylate O atoms form eight-membered R22(8) ring motifs. The nature of the different types of interactions present in the crystals have been explored using Hirshfeld surface analysis. The percentage contributions of the different interactions in the crystal structures have been calculated using 2D fingerprint plots. The volumes of the voids present in salts I and II are 233.25 and 398.48 Å3, respectively. The band gap energies (ΔE) of salts I and II are 3.2022 and 3.5357 eV, respectively, as calculated by frontier molecular orbital (FMO) analysis. In Bader's quantum theory of atoms in molecules (QTAIM) analysis, the values of the electron density [ρ(rcp)] and the Laplacian of the electron density [∇2ρ(rcp)] at the protonated region of salt I are 0.261 e Å-3 and 2.889 e Å-5, respectively, and for salt II are 0.357 e Å-3 and 3.2 e Å-5. The pharmacokinetic properties and drug-like nature of the salts were confirmed by in-silico ADME (Absorption, Distribution, Metabolism and Excretion) prediction.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":"81 Pt 5","pages":"273-281"},"PeriodicalIF":0.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143957858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0