Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate

Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate

In the crystal of the title compound, C16H9BrN2O4·0.5C6H6, the molecules stack in a centrosymmetric unit cell in a 2:1 stoichiometry with co-crystallized benzene solvent molecules and interact via various weak interactions. This induces a geometry different from that predicted by theory, and is uniq...

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Main Authors: Joseph E. Meany, Deidra L. Gerlach, Elizabeth T. Papish, Stephen A. Woski
Format: Article
Language:English
Published: International Union of Crystallography 2016-04-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
hemibiquinone
molecular rectifier
crystal structure
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989016005120
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spelling doaj-d4e5c3d98efa44fe9bba7cdea78085082020-11-24T22:32:56ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902016-04-0172460060310.1107/S2056989016005120hb7567Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvateJoseph E. Meany0Deidra L. Gerlach1Elizabeth T. Papish2Stephen A. Woski3Department of Chemistry, The University of Alabama, Box 870336, Tuscaloosa, AL, 35487, USADepartment of Chemistry, The University of Alabama, Box 870336, Tuscaloosa, AL, 35487, USADepartment of Chemistry, The University of Alabama, Box 870336, Tuscaloosa, AL, 35487, USADepartment of Chemistry, The University of Alabama, Box 870336, Tuscaloosa, AL, 35487, USAIn the crystal of the title compound, C16H9BrN2O4·0.5C6H6, the molecules stack in a centrosymmetric unit cell in a 2:1 stoichiometry with co-crystallized benzene solvent molecules and interact via various weak interactions. This induces a geometry different from that predicted by theory, and is unique among the hemibiquinones heretofore reported.http://scripts.iucr.org/cgi-bin/paper?S2056989016005120hemibiquinonemolecular rectifiercrystal structure
collection DOAJ
language English
format Article
sources DOAJ
author Joseph E. Meany
Deidra L. Gerlach
Elizabeth T. Papish
Stephen A. Woski
spellingShingle Joseph E. Meany
Deidra L. Gerlach
Elizabeth T. Papish
Stephen A. Woski
Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate
Acta Crystallographica Section E: Crystallographic Communications
hemibiquinone
molecular rectifier
crystal structure
author_facet Joseph E. Meany
Deidra L. Gerlach
Elizabeth T. Papish
Stephen A. Woski
author_sort Joseph E. Meany
title Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate
title_short Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate
title_full Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate
title_fullStr Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate
title_full_unstemmed Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate
title_sort crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [brhbq(cn)2] benzene hemisolvate
publisher International Union of Crystallography
series Acta Crystallographica Section E: Crystallographic Communications
issn 2056-9890
publishDate 2016-04-01
description In the crystal of the title compound, C16H9BrN2O4·0.5C6H6, the molecules stack in a centrosymmetric unit cell in a 2:1 stoichiometry with co-crystallized benzene solvent molecules and interact via various weak interactions. This induces a geometry different from that predicted by theory, and is unique among the hemibiquinones heretofore reported.
topic hemibiquinone
molecular rectifier
crystal structure
url http://scripts.iucr.org/cgi-bin/paper?S2056989016005120
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AT deidralgerlach crystalstructureof4bromo25dimethoxy25dioxo11biphenyl34dicarbonitrilebrhbqcn2benzenehemisolvate
AT elizabethtpapish crystalstructureof4bromo25dimethoxy25dioxo11biphenyl34dicarbonitrilebrhbqcn2benzenehemisolvate
AT stephenawoski crystalstructureof4bromo25dimethoxy25dioxo11biphenyl34dicarbonitrilebrhbqcn2benzenehemisolvate
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