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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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Materias: | |
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 |
Sumario: | 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. |
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