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Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene

In the crystal structure of the title compound, C(28)H(36)I(2)S(3), a terthio­phene monomer, the central thio­phene unit is arranged anti-coplanar to the two outer thio­phene rings. There are two crystallographically independent mol­ecules in the asymmetric unit, which show different conformations....

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Detalles Bibliográficos
Autores principales: Linshoeft, Julian, Näther, Christian, Staubitz, Anne
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257205/
https://www.ncbi.nlm.nih.gov/pubmed/25484713
http://dx.doi.org/10.1107/S1600536814019667
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author Linshoeft, Julian
Näther, Christian
Staubitz, Anne
author_facet Linshoeft, Julian
Näther, Christian
Staubitz, Anne
author_sort Linshoeft, Julian
collection PubMed
description In the crystal structure of the title compound, C(28)H(36)I(2)S(3), a terthio­phene monomer, the central thio­phene unit is arranged anti-coplanar to the two outer thio­phene rings. There are two crystallographically independent mol­ecules in the asymmetric unit, which show different conformations. In one mol­ecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second mol­ecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two mol­ecules.
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spelling pubmed-42572052014-12-05 Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene Linshoeft, Julian Näther, Christian Staubitz, Anne Acta Crystallogr Sect E Struct Rep Online Data Reports In the crystal structure of the title compound, C(28)H(36)I(2)S(3), a terthio­phene monomer, the central thio­phene unit is arranged anti-coplanar to the two outer thio­phene rings. There are two crystallographically independent mol­ecules in the asymmetric unit, which show different conformations. In one mol­ecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second mol­ecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two mol­ecules. International Union of Crystallography 2014-09-27 /pmc/articles/PMC4257205/ /pubmed/25484713 http://dx.doi.org/10.1107/S1600536814019667 Text en © Linshoeft et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Data Reports
Linshoeft, Julian
Näther, Christian
Staubitz, Anne
Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene
title Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene
title_full Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene
title_fullStr Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene
title_full_unstemmed Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene
title_short Crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene
title_sort crystal structure of 1,3-bis­(4-hexyl-5-iodo­thio­phen-2-yl)-4,5,6,7-tetra­hydro-2-benzo­thio­phene
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257205/
https://www.ncbi.nlm.nih.gov/pubmed/25484713
http://dx.doi.org/10.1107/S1600536814019667
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