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Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene

The mol­ecule of the title compound, C(18)H(10)Br(2)S(4), has a C-shape, with C (s) mol­ecular symmetry. The dihedral angle between the planes of the di­thiol and phenyl rings is 8.35 (9)°. In the crystal, mol­ecules form helical chains along [001], the shortest inter­actions being π⋯S contacts with...

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Autores principales: Rigin, Sergei, Fonari, Marina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6690463/
https://www.ncbi.nlm.nih.gov/pubmed/31417791
http://dx.doi.org/10.1107/S2056989019009952
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author Rigin, Sergei
Fonari, Marina
author_facet Rigin, Sergei
Fonari, Marina
author_sort Rigin, Sergei
collection PubMed
description The mol­ecule of the title compound, C(18)H(10)Br(2)S(4), has a C-shape, with C (s) mol­ecular symmetry. The dihedral angle between the planes of the di­thiol and phenyl rings is 8.35 (9)°. In the crystal, mol­ecules form helical chains along [001], the shortest inter­actions being π⋯S contacts within the helices. The inter­molecular inter­actions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO–LUMO energy levels of the title compound and its trans isomer.
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spelling pubmed-66904632019-08-15 Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene Rigin, Sergei Fonari, Marina Acta Crystallogr E Crystallogr Commun Research Communications The mol­ecule of the title compound, C(18)H(10)Br(2)S(4), has a C-shape, with C (s) mol­ecular symmetry. The dihedral angle between the planes of the di­thiol and phenyl rings is 8.35 (9)°. In the crystal, mol­ecules form helical chains along [001], the shortest inter­actions being π⋯S contacts within the helices. The inter­molecular inter­actions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO–LUMO energy levels of the title compound and its trans isomer. International Union of Crystallography 2019-07-16 /pmc/articles/PMC6690463/ /pubmed/31417791 http://dx.doi.org/10.1107/S2056989019009952 Text en © Rigin and Fonari 2019 http://creativecommons.org/licenses/by/4.0/ 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/4.0/
spellingShingle Research Communications
Rigin, Sergei
Fonari, Marina
Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene
title Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene
title_full Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene
title_fullStr Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene
title_full_unstemmed Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene
title_short Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene
title_sort crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6690463/
https://www.ncbi.nlm.nih.gov/pubmed/31417791
http://dx.doi.org/10.1107/S2056989019009952
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