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Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate

In the title compound (systematic name: 4,4′-{[2-(5,6-di­hydro-[1,3]di­thiolo[4,5-b][1,4]dioxin-2-yl­idene)-1,3-di­thiole-4,5-di­yl]bis­(sulfanedi­yl)}di­benzoic acid 0.25-hydrate), C(22)H(14)O(6)S(6)·0.25H(2)O, the tetra­thia­fulvalene (TTF) core adopts a boat conformation, where the central S(2)C=...

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Autores principales: Zhang, Yuanyuan, He, Qiqian, Bao, Huijie, Wang, Lejia, Xiao, Xunwen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5588559/
https://www.ncbi.nlm.nih.gov/pubmed/28932453
http://dx.doi.org/10.1107/S2056989017011070
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author Zhang, Yuanyuan
He, Qiqian
Bao, Huijie
Wang, Lejia
Xiao, Xunwen
author_facet Zhang, Yuanyuan
He, Qiqian
Bao, Huijie
Wang, Lejia
Xiao, Xunwen
author_sort Zhang, Yuanyuan
collection PubMed
description In the title compound (systematic name: 4,4′-{[2-(5,6-di­hydro-[1,3]di­thiolo[4,5-b][1,4]dioxin-2-yl­idene)-1,3-di­thiole-4,5-di­yl]bis­(sulfanedi­yl)}di­benzoic acid 0.25-hydrate), C(22)H(14)O(6)S(6)·0.25H(2)O, the tetra­thia­fulvalene (TTF) core adopts a boat conformation, where the central S(2)C=CS(2) plane makes dihedral angles of 31.34 (4) and 26.83 (6)°, respectively, with the peripheral S(2)C=CS(2) and S(2)C(2)O(2) planes. In the crystal, the benzoic acid mol­ecules are linked via O—H⋯O hydrogen bonds, forming inversion dimers with R (2) (2)(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.
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spelling pubmed-55885592017-09-20 Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate Zhang, Yuanyuan He, Qiqian Bao, Huijie Wang, Lejia Xiao, Xunwen Acta Crystallogr E Crystallogr Commun Research Communications In the title compound (systematic name: 4,4′-{[2-(5,6-di­hydro-[1,3]di­thiolo[4,5-b][1,4]dioxin-2-yl­idene)-1,3-di­thiole-4,5-di­yl]bis­(sulfanedi­yl)}di­benzoic acid 0.25-hydrate), C(22)H(14)O(6)S(6)·0.25H(2)O, the tetra­thia­fulvalene (TTF) core adopts a boat conformation, where the central S(2)C=CS(2) plane makes dihedral angles of 31.34 (4) and 26.83 (6)°, respectively, with the peripheral S(2)C=CS(2) and S(2)C(2)O(2) planes. In the crystal, the benzoic acid mol­ecules are linked via O—H⋯O hydrogen bonds, forming inversion dimers with R (2) (2)(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. International Union of Crystallography 2017-08-01 /pmc/articles/PMC5588559/ /pubmed/28932453 http://dx.doi.org/10.1107/S2056989017011070 Text en © Zhang et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Zhang, Yuanyuan
He, Qiqian
Bao, Huijie
Wang, Lejia
Xiao, Xunwen
Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
title Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
title_full Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
title_fullStr Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
title_full_unstemmed Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
title_short Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
title_sort crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5588559/
https://www.ncbi.nlm.nih.gov/pubmed/28932453
http://dx.doi.org/10.1107/S2056989017011070
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