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Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate

In the title molecular salt, C(12)H(9)N(2) (+)·C(6)H(2)N(3)O(8) (−), the cation and anion are connected by an N—H⋯O hydrogen bond. In the anion, an intra­molecular O—H⋯O hydrogen bond with an S(6) ring motif is observed. The planes of two of the nitro groups are approximately parallel to the plane o...

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Autores principales: Muthulakshmi, Selvarasu, Kalaivani, Doraisamyraja
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4518991/
https://www.ncbi.nlm.nih.gov/pubmed/26279867
http://dx.doi.org/10.1107/S2056989015010737
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author Muthulakshmi, Selvarasu
Kalaivani, Doraisamyraja
author_facet Muthulakshmi, Selvarasu
Kalaivani, Doraisamyraja
author_sort Muthulakshmi, Selvarasu
collection PubMed
description In the title molecular salt, C(12)H(9)N(2) (+)·C(6)H(2)N(3)O(8) (−), the cation and anion are connected by an N—H⋯O hydrogen bond. In the anion, an intra­molecular O—H⋯O hydrogen bond with an S(6) ring motif is observed. The planes of two of the nitro groups are approximately parallel to the plane of the benzene ring, making dihedral angles of 3.9 (2) and 15.3 (2)°, while the third nitro group is almost perpendicular to the benzene ring, with a dihedral angle of 78.6 (3)°. In the crystal, cation–anion pairs related by an n-glide plane are connected by C—H⋯O hydrogen bonds, forming a chain structure along [101]. Sensitivity tests and thermal testing indicate that the title salt is an insensitive high-energy-density material (IHEDM).
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spelling pubmed-45189912015-08-14 Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate Muthulakshmi, Selvarasu Kalaivani, Doraisamyraja Acta Crystallogr E Crystallogr Commun Research Communications In the title molecular salt, C(12)H(9)N(2) (+)·C(6)H(2)N(3)O(8) (−), the cation and anion are connected by an N—H⋯O hydrogen bond. In the anion, an intra­molecular O—H⋯O hydrogen bond with an S(6) ring motif is observed. The planes of two of the nitro groups are approximately parallel to the plane of the benzene ring, making dihedral angles of 3.9 (2) and 15.3 (2)°, while the third nitro group is almost perpendicular to the benzene ring, with a dihedral angle of 78.6 (3)°. In the crystal, cation–anion pairs related by an n-glide plane are connected by C—H⋯O hydrogen bonds, forming a chain structure along [101]. Sensitivity tests and thermal testing indicate that the title salt is an insensitive high-energy-density material (IHEDM). International Union of Crystallography 2015-06-13 /pmc/articles/PMC4518991/ /pubmed/26279867 http://dx.doi.org/10.1107/S2056989015010737 Text en © Muthulakshmi and Kalaivani 2015 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
Muthulakshmi, Selvarasu
Kalaivani, Doraisamyraja
Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate
title Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate
title_full Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate
title_fullStr Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate
title_full_unstemmed Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate
title_short Crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate
title_sort crystal structure of 1,10-phenanthrolinium 3-hy­droxy-2,4,6-tri­nitro­phenolate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4518991/
https://www.ncbi.nlm.nih.gov/pubmed/26279867
http://dx.doi.org/10.1107/S2056989015010737
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