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

ABSTRACT: 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.

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC5588559 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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

Zhang Yuanyuan Y   He Qiqian Q   Bao Huijie H   Wang Lejia L   Xiao Xunwen X  

Acta crystallographica. Section E, Crystallographic communications 20170801 Pt 9

In the title compound (systematic name: 4,4'-{[2-(5,6-di-hydro-[1,3]di-thiolo[4,5-<i>b</i>][1,4]dioxin-2-yl-idene)-1,3-di-thiole-4,5-di-yl]bis-(sulfanedi-yl)}di-benzoic acid 0.25-hydrate), C<sub>22</sub>H<sub>14</sub>O<sub>6</sub>S<sub>6</sub>·0.25H<sub>2</sub>O, the tetra-thia-fulvalene (TTF) core adopts a boat conformation, where the central S<sub>2</sub>C=CS<sub>2</sub> plane makes dihedral angles of 31.34 (4) and 26.83 (6)°, respectively, with the peripheral S<sub>2</sub>C=CS<sub>2</sub> and  ...[more]

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