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Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations
In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crysta...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946978/ https://www.ncbi.nlm.nih.gov/pubmed/29765756 http://dx.doi.org/10.1107/S205698901800364X |
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author | Giles, Ian D. DeHope, Alan J. Zuckerman, Nathaniel B. Parrish, Damon A. Pagoria, Philip F. |
author_facet | Giles, Ian D. DeHope, Alan J. Zuckerman, Nathaniel B. Parrish, Damon A. Pagoria, Philip F. |
author_sort | Giles, Ian D. |
collection | PubMed |
description | In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the dianion 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate), with the following cations: hydrazinium (1) (2N(2)H(5) (+)·C(6)N(12)O(4) (2−)), hydroxylammonium (2) 2NH(4)O(+)·C(6)N(12)O(4) (2−) [Pagoria et al.. (2017). Chem. Heterocycl. Compd, 53, 760–778; included for comparison], dimethylammonium (3) (2C(2)H(8)N(+)·C(6)N(12)O(4) (2−)), 5-amino-1H-tetrazol-4-ium (4) (2CH(4)N(5) (+)·C(6)N(12)O(4) (2−)·4H(2)O), and aminoguanidinium (5) (2CH(7)N(4) (+)·C(6)N(12)O(4) (2−)). Both the supramolecular interactions and the sterics of the cation play a role in the density of the resulting crystals, which range from 1.544 to 1.873 Mg m(−1). In 5, the tetrazolate ring is disordered over two positions [occupancy ratio 0.907 (5):0.093 (5)] due to a 180° rotation in the terminal tetrazole rings. |
format | Online Article Text |
id | pubmed-5946978 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59469782018-05-15 Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations Giles, Ian D. DeHope, Alan J. Zuckerman, Nathaniel B. Parrish, Damon A. Pagoria, Philip F. Acta Crystallogr E Crystallogr Commun Research Communications In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the dianion 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate), with the following cations: hydrazinium (1) (2N(2)H(5) (+)·C(6)N(12)O(4) (2−)), hydroxylammonium (2) 2NH(4)O(+)·C(6)N(12)O(4) (2−) [Pagoria et al.. (2017). Chem. Heterocycl. Compd, 53, 760–778; included for comparison], dimethylammonium (3) (2C(2)H(8)N(+)·C(6)N(12)O(4) (2−)), 5-amino-1H-tetrazol-4-ium (4) (2CH(4)N(5) (+)·C(6)N(12)O(4) (2−)·4H(2)O), and aminoguanidinium (5) (2CH(7)N(4) (+)·C(6)N(12)O(4) (2−)). Both the supramolecular interactions and the sterics of the cation play a role in the density of the resulting crystals, which range from 1.544 to 1.873 Mg m(−1). In 5, the tetrazolate ring is disordered over two positions [occupancy ratio 0.907 (5):0.093 (5)] due to a 180° rotation in the terminal tetrazole rings. International Union of Crystallography 2018-03-09 /pmc/articles/PMC5946978/ /pubmed/29765756 http://dx.doi.org/10.1107/S205698901800364X Text en © Giles et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications Giles, Ian D. DeHope, Alan J. Zuckerman, Nathaniel B. Parrish, Damon A. Pagoria, Philip F. Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations |
title | Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations |
title_full | Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations |
title_fullStr | Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations |
title_full_unstemmed | Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations |
title_short | Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations |
title_sort | effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1h-tetrazol-1-olate) with five different cations |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946978/ https://www.ncbi.nlm.nih.gov/pubmed/29765756 http://dx.doi.org/10.1107/S205698901800364X |
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