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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...

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Autores principales: Belter, Randolph K., Fronczek, Frank R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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.
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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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