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Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning
The redetermined, low temperature (150 K), structure of tetra-n-butylammonium bromide, (C(4)H(9))(4)N(+)·Br(−), has been found to be merohedrally twinned via twin law −1 0 0, 0 − 1 0, 1 0 1. The structure was previously determined, with low precision, no inclusion of H atoms and only the bromide io...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2011
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3201250/ https://www.ncbi.nlm.nih.gov/pubmed/22058750 http://dx.doi.org/10.1107/S1600536811032612 |
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author | Elsegood, Mark R. J. |
author_facet | Elsegood, Mark R. J. |
author_sort | Elsegood, Mark R. J. |
collection | PubMed |
description | The redetermined, low temperature (150 K), structure of tetra-n-butylammonium bromide, (C(4)H(9))(4)N(+)·Br(−), has been found to be merohedrally twinned via twin law −1 0 0, 0 − 1 0, 1 0 1. The structure was previously determined, with low precision, no inclusion of H atoms and only the bromide ion refined with anisotropic displacement parameters, by Wang et al. (1995 ▶). Mol. Cryst. Liq. Cryst. Sci. Tech. A, 264, 115–129. The redetermined structure has considerably improved precision in all geometrical parameters, has all non-H atoms refined anisotropically, H atoms included, and is isomorphous with the iodide analogue. The structure is otherwise routine, with the shortest cation to anion contacts being between the bromide anion and the CH atoms close to the ammonium nitrogen centre at a distance of ca. 2.98–3.11 Å. Each anion makes eight such contacts to four different anions. The n-butyl chains are fully extended, adopting an all-anti conformation with approximate S (4) point symmetry. |
format | Online Article Text |
id | pubmed-3201250 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-32012502011-11-06 Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning Elsegood, Mark R. J. Acta Crystallogr Sect E Struct Rep Online Organic Papers The redetermined, low temperature (150 K), structure of tetra-n-butylammonium bromide, (C(4)H(9))(4)N(+)·Br(−), has been found to be merohedrally twinned via twin law −1 0 0, 0 − 1 0, 1 0 1. The structure was previously determined, with low precision, no inclusion of H atoms and only the bromide ion refined with anisotropic displacement parameters, by Wang et al. (1995 ▶). Mol. Cryst. Liq. Cryst. Sci. Tech. A, 264, 115–129. The redetermined structure has considerably improved precision in all geometrical parameters, has all non-H atoms refined anisotropically, H atoms included, and is isomorphous with the iodide analogue. The structure is otherwise routine, with the shortest cation to anion contacts being between the bromide anion and the CH atoms close to the ammonium nitrogen centre at a distance of ca. 2.98–3.11 Å. Each anion makes eight such contacts to four different anions. The n-butyl chains are fully extended, adopting an all-anti conformation with approximate S (4) point symmetry. International Union of Crystallography 2011-09-14 /pmc/articles/PMC3201250/ /pubmed/22058750 http://dx.doi.org/10.1107/S1600536811032612 Text en © Mark R. J. Elsegood 2011 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 | Organic Papers Elsegood, Mark R. J. Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning |
title | Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning |
title_full | Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning |
title_fullStr | Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning |
title_full_unstemmed | Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning |
title_short | Tetra-n-butylammonium bromide: a redetermination at 150 K addressing the merohedral twinning |
title_sort | tetra-n-butylammonium bromide: a redetermination at 150 k addressing the merohedral twinning |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3201250/ https://www.ncbi.nlm.nih.gov/pubmed/22058750 http://dx.doi.org/10.1107/S1600536811032612 |
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