Acta Crystallographica Section E: Crystallographic Communications最新文献_第10页

Crystal structure of (Z)-2-fluorobenzyl 2-(5-fluoro-2-oxoindolin-3-ylidene)hydrazinecarbodithioate dimethyl sulfoxide monosolvate (Z)-2-氟苄基-2-（5-氟-2-氧吲哚-3-基烯）肼糖硫代二甲基亚砜单溶剂化物的晶体结构。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S205698902600561X

Mohd Abdul Fatah Abdul Manan, David B. Cordes, Aidan P. McKay

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Synthesis and crystal structure of NaCsB5O8(OH)·H2O NaCsB5O8（OH）·H2O的合成及晶体结构

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S2056989026006018

Mei-Jun Zou, Xiao-Liang Zhou, Jian-Wen Cheng, Yi-Hang Wen

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Crystal structure of catena-poly[2-bromoethylammonium [tin(II)-tri-μ-bromido]] 链链聚[2-溴-乙基铵][锡(II)-三μ-溴]]的晶体结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S2056989026006079

Valeriia M. Ovdenko, Mircea-Odin Apostu, Irina A. Golenya, Anna Yu. Myronenko, Il’ya A. Gural’skiy

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Synthesis and crystal structure of fac-[3-bromo-6-(1H-pyrazol-1-yl-κN2)pyridazine-κN1]tricarbonylchloridorhenium dimethylformamide monosolvate [3-溴-6-（1h -吡唑-1-酰基-κ n2）吡嗪-κ n2]三羰基-氯-铼二甲基甲酰胺单溶剂化物的合成及晶体结构

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S2056989026006249

Duval Donoso, Nicolás Biget, Nancy Pizarro, Andrés Vega

{"title":"Synthesis and crystal structure of fac-[3-bromo-6-(1H-pyrazol-1-yl-κN2)pyridazine-κN1]tricarbonylchloridorhenium dimethylformamide monosolvate","authors":"Duval Donoso, Nicolás Biget, Nancy Pizarro, Andrés Vega","doi":"10.1107/S2056989026006249","DOIUrl":"10.1107/S2056989026006249","url":null,"abstract":"<div><div>The crystal structure of the title rhenium(I) complex [ReCl(C7H5BrN4)(CO)3]·C3H7NO or fac-[(pypyrBr-κ2N,N)Re(CO)3Cl]·DMF [pypyrBr = 3-bromo-6-(1H-pyrazol-1-yl)pyridazine] is reported. The compound was synthesized by reacting Re(CO)5Cl with pypyrBr [3-bromo-6-(1H-pyrazol-1-yl)pyridazine] in toluene under reflux, yielding orange crystals upon purification and crystallization. Structural analysis reveals a distorted octahedral coordination environment around the ReI center, comprising three facial carbonyl ligands, one chloride, and the bidentate pypyrBr ligand. The ligand exhibits near planarity with minimal torsional deviation, and the N—Re—N bite angle is 73.50 (12)°. The complex crystallizes as a 1:1 dimethylformamide solvate, consolidated by hydrogen bonding between DMF and the ligand. A Cambridge Structural Database search confirmed the novelty of this structure, as no prior reports exist for pypyrBr or its metal complexes. Spectroscopic characterization (1H NMR, 13C NMR, IR) and elemental analysis support the proposed structure. This work expands the family of rhenium(I) tricarbonyl complexes with pyrazolyl-pyridazine ligands, relevant for photophysical and coordination chemistry applications.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 7","pages":"Pages 845-848"},"PeriodicalIF":0.5,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148389721","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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Synthesis and crystal structure of a new tetranuclear copper(II) complex based on the Schiff base (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzoic acid 席夫碱(E)-2-[（2-羟基-5-甲基-氧基苯二胺）氨基]-苯甲酸新型四核铜（II）配合物的合成与晶体结构

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S2056989026005554

Dawei Li, Wanying Qi, Jingjing Wang, Haiyang Dong, Kuilin Lv, Kaige Shi

{"title":"Synthesis and crystal structure of a new tetranuclear copper(II) complex based on the Schiff base (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzoic acid","authors":"Dawei Li, Wanying Qi, Jingjing Wang, Haiyang Dong, Kuilin Lv, Kaige Shi","doi":"10.1107/S2056989026005554","DOIUrl":"10.1107/S2056989026005554","url":null,"abstract":"<div><div>The title complex, bis{μ4-(E)-2-[(5-methoxy-2-oxidobenzylidene)amino]benzoato}bis{μ2-(E)-2-[(5-methoxy-2-oxidobenzylidene)amino]benzoato}tetracopper(II), [Cu4(C15H11NO4)4] or Cu4(L)4, was synthesized by the solvothermal reaction of (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzoic acid (H2L) with copper(II) chloride. It crystallizes in the triclinic system with space group Pī. The tetranuclear structure consists of two fully symmetric dinuclear copper moieties. In the dinuclear copper structural unit, both copper(II) metal centers exhibit a five-coordinate NO4 environment. Of the four coordinating oxygen atoms, two are phenolate oxygen atoms acting as bridges from two different ligands, while the other two oxygen atoms are derived from the carboxyl groups of two distinct ligands, respectively. SHAPE analysis indicates that both copper(II) centers adopt a distorted trigonal–bipyramidal (D3h) geometry. C—H⋯O hydrogen bonds and C—H⋯π interactions contribute to the cohesion of the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 7","pages":"Pages 794-798"},"PeriodicalIF":0.5,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148389740","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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Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, interaction energy calculations and energy frameworks of N-(2-chlorophenyl)-N′-propanoylthiourea N-（2-氯苯基）-N′-丙基硫代尿素的合成、晶体结构测定、Hirshfeld表面和晶体空洞分析、相互作用能计算和能量框架。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S205698902600602X

Sharatha Kumar, Tuncer Hökelek

{"title":"Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, interaction energy calculations and energy frameworks of N-(2-chlorophenyl)-N′-propanoylthiourea","authors":"Sharatha Kumar, Tuncer Hökelek","doi":"10.1107/S205698902600602X","DOIUrl":"10.1107/S205698902600602X","url":null,"abstract":"<div><div>The title compound, C10H11ClN2S, consists of a chlorophenyl ring and a propanoyl moiety bridged over a thiourea functional group. The dihedral angle between the planar propinoyl and thiourea groups is 8.33 (14)°, and they are oriented at 48.50 (14) and 56.09 (6)° with respect to the phenyl ring. The intramolecular N—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, N—H⋯S hydrogen bonds link two molecules, enclosing R22(8) ring motifs, into centrosymmetric dimers. π–π stacking interactions help to consolidate the packing. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are H⋯H (39.2%), H⋯Cl/Cl⋯H (15.8%), H⋯S/S⋯H (14.2%) and H⋯C/C⋯H (9.9%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 105.62 Å3 and 9.33%, showing that there is no large cavity in the crystal packing. Computational methods indicated an N—H⋯S hydrogen-bonding energy of −53.5 kJ mol−1. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal cohesion is dominated by electrostatic energy contributions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 7","pages":"Pages 816-820"},"PeriodicalIF":0.5,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148389458","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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Crystal structure of the meso compound (2R,6S)-4-(5-bromopyrimidin-2-yl)-2,6-dimethylmorpholine 中间体化合物(2R,6S)-4-（5-溴-嘧啶-2-基）-2,6-二甲基-啉的晶体结构。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S2056989026006158

Paul R. Palme, Richard Goddard, Markus Leutzsch, Adrian Richter, Peter Imming, Rüdiger W. Seidel

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Crystal structures of fisetin dihydrate and luteolin monohydrate: crystallization from ethanol–water mixtures 二水合非瑟酮和一水合木犀草素的晶体结构：乙醇-水混合物结晶。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S2056989026006353

Neta Caspin, Natalia Fridman, Avi Shpigelman

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SrZnSi3O8, a synthetic member of the feldspar group SrZnSi3O8，长石族的合成成员。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-07-01 Epub Date: 2026-07-13 DOI: 10.1107/S2056989026005852

Matthias Weil

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Dibasic 3,3′-dinitro-4,4′-bipyrazole-1,1′-diides of K, Rb and Cs reveal metal-selective ring–π over ring–N coordination 二元3,3'-二硝基-4,4'-联吡唑-1,1'- K， Rb和Cs的分裂显示金属选择性环-π在环-n配位上。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-06-01 Epub Date: 2026-06-13 DOI: 10.1107/S2056989026005037

Kostiantyn V. Domasevitch , Vira V. Ponomarova

{"title":"Dibasic 3,3′-dinitro-4,4′-bipyrazole-1,1′-diides of K, Rb and Cs reveal metal-selective ring–π over ring–N coordination","authors":"Kostiantyn V. Domasevitch , Vira V. Ponomarova","doi":"10.1107/S2056989026005037","DOIUrl":"10.1107/S2056989026005037","url":null,"abstract":"<div><div>Three new alkali metal pyrazolate salts, namely, poly[[μ-3,3′-dinitro-4,4′-bipyrazole-1,1′-diido]dipotassium], [K2(C6H2N6O4)]n, (1), its rubidium analogue [Rb2(C6H2N6O4)]n, (2), and poly[[[μ-3,3′-dinitro-4,4′-bipyrazole-1,1′-diido]dicaesium] monohydrate], {[Cs2(C6H2N6O4)]·H2O}n, (3), suggest that the electron-depleted nitropyrazolates may be still functional as efficient π-donors toward late alkali metal ions. The three-dimensional structures of 1 and 2 are very similar, being governed by μ4-κ1:κ1:κ1:κ1 coordination of the pyrazolate anions as hard Lewis bases [K—N = 2.783 (3)–2.956 (3); Rb—N = 2.930 (4)–3.194 (4) Å]. In contrast, the structure of 3 reveals a dominant significance for the pyrazolate–π coordination, which produces two distinct motifs in the forms of finite Cs—π arrangement [Cs—ring centroid distance = 3.389 (3) Å] and one-dimensional —Cs—(π—Cs)n— sandwiches with slightly larger Cs—π separations at 3.474 (3) and 3.587 (3) Å. Weaker ion–dipole interactions with the nitro-O donors, at the distances approaching the sums of corresponding ionic radii, are relevant for the entire series and they complete typically high coordination numbers of the metal ions [CN = 8, 9]. These findings may find use in the construction of ion-selective receptors since the existing examples for the coordinative discrimination of the late alkali metal ions, beyond the ion-cavity size match considerations, are still rare.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 6","pages":"Pages 683-691"},"PeriodicalIF":0.6,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196958","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}

引用次数: 0