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1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate
In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (−), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C (2) sym...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983622/ https://www.ncbi.nlm.nih.gov/pubmed/21580308 http://dx.doi.org/10.1107/S1600536810002618 |
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author | Hu, Zhao-Jian Guo, Xiu-Kai Xu, Huan He, Ming-Yang Geng, Li |
author_facet | Hu, Zhao-Jian Guo, Xiu-Kai Xu, Huan He, Ming-Yang Geng, Li |
author_sort | Hu, Zhao-Jian |
collection | PubMed |
description | In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (−), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C (2) symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75 (7)° with the plane of the benzene ring. In the crystal, intermolecular N—H⋯N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supramolecular chain. Weak intermolecular C—H⋯N and C—H⋯O hydrogen bonding is also present. |
format | Text |
id | pubmed-2983622 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29836222010-12-30 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate Hu, Zhao-Jian Guo, Xiu-Kai Xu, Huan He, Ming-Yang Geng, Li Acta Crystallogr Sect E Struct Rep Online Organic Papers In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (−), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C (2) symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75 (7)° with the plane of the benzene ring. In the crystal, intermolecular N—H⋯N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supramolecular chain. Weak intermolecular C—H⋯N and C—H⋯O hydrogen bonding is also present. International Union of Crystallography 2010-02-06 /pmc/articles/PMC2983622/ /pubmed/21580308 http://dx.doi.org/10.1107/S1600536810002618 Text en © Hu et al. 2010 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 Hu, Zhao-Jian Guo, Xiu-Kai Xu, Huan He, Ming-Yang Geng, Li 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate |
title | 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate |
title_full | 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate |
title_fullStr | 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate |
title_full_unstemmed | 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate |
title_short | 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate |
title_sort | 1-{4-[(1h-1,2,4-triazol-1-yl)methyl]benzyl}-1h-1,2,4-triazol-4-ium perchlorate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983622/ https://www.ncbi.nlm.nih.gov/pubmed/21580308 http://dx.doi.org/10.1107/S1600536810002618 |
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