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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...

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Autores principales: Hu, Zhao-Jian, Guo, Xiu-Kai, Xu, Huan, He, Ming-Yang, Geng, Li
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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.
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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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