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Bis(1,2,3-benzotriazolium) sulfate dihydrate
In the asymmetric unit of the title hydrated salt, 2C(6)H(6)N(3) (+)·SO(4) (2−)·2H(2)O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water molecules. The sulfate io...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3629645/ https://www.ncbi.nlm.nih.gov/pubmed/23634132 http://dx.doi.org/10.1107/S1600536813007472 |
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author | Belter, Randolph K. Fronczek, Frank R. |
author_facet | Belter, Randolph K. Fronczek, Frank R. |
author_sort | Belter, Randolph K. |
collection | PubMed |
description | In the asymmetric unit of the title hydrated salt, 2C(6)H(6)N(3) (+)·SO(4) (2−)·2H(2)O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water molecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO(4) (2−)·3H(2)O in the b-axis direction. The sulfate on the twofold axis is unhydrated and accepts hydrogen bonds from four surrounding benzotriazoles. The benzotriazolium cations form two types of stacks along b. One stack contains only one type of independent cation, related by inversion centers. The other stack contains two alternating independent cations and no symmetry. The two types of stacks have orientations which are rotated by about 79° in the ac plane. 12 symmetrically distinct hydrogen bonds of type N—H⋯O(sulfate), N—H⋯O(water), O—H⋯O(sulfate) and O—H⋯O(water), with donor–acceptor distances in the range 2.5490 (13)–2.7871 (12) Å, form a three-dimensional array. |
format | Online Article Text |
id | pubmed-3629645 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-36296452013-04-30 Bis(1,2,3-benzotriazolium) sulfate dihydrate Belter, Randolph K. Fronczek, Frank R. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the asymmetric unit of the title hydrated salt, 2C(6)H(6)N(3) (+)·SO(4) (2−)·2H(2)O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water molecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO(4) (2−)·3H(2)O in the b-axis direction. The sulfate on the twofold axis is unhydrated and accepts hydrogen bonds from four surrounding benzotriazoles. The benzotriazolium cations form two types of stacks along b. One stack contains only one type of independent cation, related by inversion centers. The other stack contains two alternating independent cations and no symmetry. The two types of stacks have orientations which are rotated by about 79° in the ac plane. 12 symmetrically distinct hydrogen bonds of type N—H⋯O(sulfate), N—H⋯O(water), O—H⋯O(sulfate) and O—H⋯O(water), with donor–acceptor distances in the range 2.5490 (13)–2.7871 (12) Å, form a three-dimensional array. International Union of Crystallography 2013-03-28 /pmc/articles/PMC3629645/ /pubmed/23634132 http://dx.doi.org/10.1107/S1600536813007472 Text en © Belter and Fronczek 2013 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 Belter, Randolph K. Fronczek, Frank R. Bis(1,2,3-benzotriazolium) sulfate dihydrate |
title | Bis(1,2,3-benzotriazolium) sulfate dihydrate |
title_full | Bis(1,2,3-benzotriazolium) sulfate dihydrate |
title_fullStr | Bis(1,2,3-benzotriazolium) sulfate dihydrate |
title_full_unstemmed | Bis(1,2,3-benzotriazolium) sulfate dihydrate |
title_short | Bis(1,2,3-benzotriazolium) sulfate dihydrate |
title_sort | bis(1,2,3-benzotriazolium) sulfate dihydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3629645/ https://www.ncbi.nlm.nih.gov/pubmed/23634132 http://dx.doi.org/10.1107/S1600536813007472 |
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