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

Zhang Y.; He Q.; Bao H.; Wang L.; Xiao X.

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

机译：乙烯-二氧基-四-硫杂富瓦烯-4,5-双-（硫醇-苯甲酸）0.25-水合物的晶体结构

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In the title compound (systematic name: 4,4′-{[2-(5,6-di-hydro-[1,3]di-thiolo[4,5-b][1,4]dioxin-2-yl-idene)-1,3-di-thiole-4,5-di-yl]bis-(sulfanedi-yl)}di-benzoic acid 0.25-hydrate), C22H14O6S6·0.25H2O, the tetra-thia-fulvalene (TTF) core adopts a boat conformation, where the central S2C=CS2 plane makes dihedral angles of 31.34?(4) and 26.83?(6)°, respectively, with the peripheral S2C=CS2 and S2C2O2 planes. In the crystal, the benzoic acid mol-ecules are linked via O—H?O hydrogen bonds, forming inversion dimers with R22(8) motifs. The dimers are linked through weak C—H?O hydrogen bonds into a chain structure along [-101]. The chains stack along the a axis through S?S and S?C short contacts, forming layers parallel to the ac plane.

机译：在标题化合物中（系统名称：4,4'-{[2-（5,6-di-hydro- [1,3] di-thiolo [4,5-b] [1,4] dioxin-2-亚基）-1,3-二硫代-4,5-二基]双-（硫代二基）}二苯甲酸0.25-水合物），C22H14O6S6·0.25H2O，四硫富富烯（ TTF）芯采用船形，其中中心S2C = CS2平面与外围S2C = CS2和S2C2O2平面的二面角分别为31.34？（4）和26.83？（6）°。在晶体中，苯甲酸分子通过OH氢键相连，形成具有R22（8）图案的反型二聚体。二聚体通过弱的CHHO氢键连接成沿[-101]的链结构。链沿着通过S？S和S？C短触点的a轴堆叠，形成平行于ac平面的层。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2017年第9期|共4页
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Zhang Y.; He Q.; Bao H.; Wang L.; Xiao X.;
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Crystal structure of ethyl-ene-dioxy-tetra-thia-fulvalene-4,5-bis-(thiol-benzoic acid) 0.25-hydrate

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