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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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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. |
format | Online Article Text |
id | pubmed-6690463 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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