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乙烯二氧基四硫富瓦烯-4,5-双（硫醇苯甲酸）0.25水合物的晶体结构

Crystal structure of ethyl-ene-dioxy-tetra-thia-fulvalene-4,5-bis-(thiol-benzoic acid) 0.25-hydrate.

作者信息

Zhang Yuanyuan, He Qiqian, Bao Huijie, Wang Lejia, Xiao Xunwen

机构信息

Department of Material Science and Chemical Engineering, Ningbo University of Technology, 201 Fenghua Road, Ningbo 315211, People's Republic of China.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Aug 1;73(Pt 9):1275-1278. doi: 10.1107/S2056989017011070. eCollection 2017 Sep 1.

DOI:10.1107/S2056989017011070
PMID:28932453
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5588559/
Abstract

In the title compound (systematic name: 4,4'-{[2-(5,6-di-hydro-[1,3]di-thiolo[4,5-][1,4]dioxin-2-yl-idene)-1,3-di-thiole-4,5-di-yl]bis-(sulfanedi-yl)}di-benzoic acid 0.25-hydrate), CHOS·0.25HO, the tetra-thia-fulvalene (TTF) core adopts a boat conformation, where the central SC=CS plane makes dihedral angles of 31.34 (4) and 26.83 (6)°, respectively, with the peripheral SC=CS and SCO planes. In the crystal, the benzoic acid mol-ecules are linked O-H⋯O hydrogen bonds, forming inversion dimers with (8) motifs. The dimers are linked through weak C-H⋯O hydrogen bonds into a chain structure along [-101]. The chains stack along the axis through S⋯S and S⋯C short contacts, forming layers parallel to the plane.

摘要

在标题化合物（系统命名：4,4'-{[2-(5,6-二氢-[1,3]二硫并[4,5-][1,4]二恶英-2-亚基)-1,3-二硫代-4,5-二亚基]双-(亚磺酰二亚基)}二苯甲酸0.25水合物），CHOS·0.25HO中，四硫富瓦烯（TTF）核心呈船式构象，其中中心SC=CS平面分别与外围SC=CS和SCO平面形成31.34 (4)°和26.83 (6)°的二面角。在晶体中，苯甲酸分子通过O-H⋯O氢键相连，形成具有(8) motif的反演二聚体。二聚体通过弱C-H⋯O氢键沿[-101]连接成链状结构。这些链通过S⋯S和S⋯C短接触沿轴堆叠，形成平行于平面的层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/abc1b871895e/e-73-01275-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/3d84355e7c38/e-73-01275-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/c3d876249be7/e-73-01275-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/38f2af46bd04/e-73-01275-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/abc1b871895e/e-73-01275-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/3d84355e7c38/e-73-01275-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/c3d876249be7/e-73-01275-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/38f2af46bd04/e-73-01275-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47fa/5588559/abc1b871895e/e-73-01275-fig4.jpg

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本文引用的文献

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