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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=...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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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. |
format | Online Article Text |
id | pubmed-5588559 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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