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Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate
The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-trinitrophenolate–1H-pyrazole (1/1)], H(C(3)H(4)N(2))(2) (+)·C(6)H(2)N(3)O(7) (−), consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H⋯N h...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4908572/ https://www.ncbi.nlm.nih.gov/pubmed/27308060 http://dx.doi.org/10.1107/S2056989016008215 |
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author | Su, Ping Song, Xue-gang Sun, Ren-qiang Xu, Xing-man |
author_facet | Su, Ping Song, Xue-gang Sun, Ren-qiang Xu, Xing-man |
author_sort | Su, Ping |
collection | PubMed |
description | The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-trinitrophenolate–1H-pyrazole (1/1)], H(C(3)H(4)N(2))(2) (+)·C(6)H(2)N(3)O(7) (−), consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H⋯N hydrogen bond is disordered over both symmetry-unique pyrazole molecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N—H⋯(O,O) hydrogen bonds. In addition, weak C—H⋯O hydrogen bonds link inversion-related chains, forming columns along [100]. |
format | Online Article Text |
id | pubmed-4908572 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-49085722016-06-15 Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate Su, Ping Song, Xue-gang Sun, Ren-qiang Xu, Xing-man Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-trinitrophenolate–1H-pyrazole (1/1)], H(C(3)H(4)N(2))(2) (+)·C(6)H(2)N(3)O(7) (−), consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H⋯N hydrogen bond is disordered over both symmetry-unique pyrazole molecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N—H⋯(O,O) hydrogen bonds. In addition, weak C—H⋯O hydrogen bonds link inversion-related chains, forming columns along [100]. International Union of Crystallography 2016-05-27 /pmc/articles/PMC4908572/ /pubmed/27308060 http://dx.doi.org/10.1107/S2056989016008215 Text en © Su et al. 2016 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 | Research Communications Su, Ping Song, Xue-gang Sun, Ren-qiang Xu, Xing-man Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate |
title | Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate |
title_full | Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate |
title_fullStr | Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate |
title_full_unstemmed | Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate |
title_short | Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate |
title_sort | hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4908572/ https://www.ncbi.nlm.nih.gov/pubmed/27308060 http://dx.doi.org/10.1107/S2056989016008215 |
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