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Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate
The asymmetric unit of the title hydrated salt, C(15)H(37)N(6) (3+)·2Br(−)·OH(−)·H(2)O, contains one cation, three partial-occupancy bromide ions, one hydroxide ion and one water molecule. Refinement of the site-occupancy factors of the three disordered bromide ions converges with occupancies 0.701...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719988/ https://www.ncbi.nlm.nih.gov/pubmed/26870507 http://dx.doi.org/10.1107/S2056989015024305 |
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author | Tiritiris, Ioannis Kantlehner, Willi |
author_facet | Tiritiris, Ioannis Kantlehner, Willi |
author_sort | Tiritiris, Ioannis |
collection | PubMed |
description | The asymmetric unit of the title hydrated salt, C(15)H(37)N(6) (3+)·2Br(−)·OH(−)·H(2)O, contains one cation, three partial-occupancy bromide ions, one hydroxide ion and one water molecule. Refinement of the site-occupancy factors of the three disordered bromide ions converges with occupancies 0.701 (2), 0.831 (2) and 0.456 (2) summing to approximately two bromide ions per formula unit. The structure was refined as a two-component inversion twin with volume fractions 0.109 (8):0.891 (8) for the two domains. The central C(3)N unit of the bisamidinium ion is linked to the aliphatic propyl chain by a C—N single bond. The other two bonds in this unit have double-bond character as have the four C—N bonds to the outer NMe(2) groups. In contrast, the three C—N bonds to the central N atom of the (dimethylazaniumyl)propyl group have single-bond character. Delocalization of the two positive charges occurs in the N/C/N and C/N/C planes, while the third positive charge is localized on the dimethylammonium group. The crystal structure is stabilized by O—H⋯O, N—H⋯Br, O—H⋯Br and C—H⋯Br hydrogen bonds, forming a three-dimensional network. |
format | Online Article Text |
id | pubmed-4719988 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-47199882016-02-11 Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate Tiritiris, Ioannis Kantlehner, Willi Acta Crystallogr E Crystallogr Commun Data Reports The asymmetric unit of the title hydrated salt, C(15)H(37)N(6) (3+)·2Br(−)·OH(−)·H(2)O, contains one cation, three partial-occupancy bromide ions, one hydroxide ion and one water molecule. Refinement of the site-occupancy factors of the three disordered bromide ions converges with occupancies 0.701 (2), 0.831 (2) and 0.456 (2) summing to approximately two bromide ions per formula unit. The structure was refined as a two-component inversion twin with volume fractions 0.109 (8):0.891 (8) for the two domains. The central C(3)N unit of the bisamidinium ion is linked to the aliphatic propyl chain by a C—N single bond. The other two bonds in this unit have double-bond character as have the four C—N bonds to the outer NMe(2) groups. In contrast, the three C—N bonds to the central N atom of the (dimethylazaniumyl)propyl group have single-bond character. Delocalization of the two positive charges occurs in the N/C/N and C/N/C planes, while the third positive charge is localized on the dimethylammonium group. The crystal structure is stabilized by O—H⋯O, N—H⋯Br, O—H⋯Br and C—H⋯Br hydrogen bonds, forming a three-dimensional network. International Union of Crystallography 2015-12-24 /pmc/articles/PMC4719988/ /pubmed/26870507 http://dx.doi.org/10.1107/S2056989015024305 Text en © Tiritiris and Kantlehner 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 | Data Reports Tiritiris, Ioannis Kantlehner, Willi Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate |
title | Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate |
title_full | Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate |
title_fullStr | Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate |
title_full_unstemmed | Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate |
title_short | Crystal structure of N-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate |
title_sort | crystal structure of n-[3-(dimethylazaniumyl)propyl]-n′,n′,n′′,n′′-tetramethyl-n-(n,n,n′,n′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719988/ https://www.ncbi.nlm.nih.gov/pubmed/26870507 http://dx.doi.org/10.1107/S2056989015024305 |
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