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Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate
In the title compound, C(10)H(8)N(8)·2H(2)O or H(2)bmtz·2H(2)O [bmtz = 3,6-bis(2′-pyrimidyl)-1,2,4,5-tetrazine], the asymmetric unit consists of one-half molecule of H(2)bmtz and one water molecule, the whole H(2)bmtz molecule being generated by a crystallographic twofold rotation axis passing...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7133042/ https://www.ncbi.nlm.nih.gov/pubmed/32280486 http://dx.doi.org/10.1107/S2056989020002765 |
Sumario: | In the title compound, C(10)H(8)N(8)·2H(2)O or H(2)bmtz·2H(2)O [bmtz = 3,6-bis(2′-pyrimidyl)-1,2,4,5-tetrazine], the asymmetric unit consists of one-half molecule of H(2)bmtz and one water molecule, the whole H(2)bmtz molecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-dihydro-1,2,4,5-tetrazine moiety. In the crystal, N—H⋯O, N—H⋯N, O—H⋯O hydrogen bonds and aromatic π–π stacking interactions link the components into a three-dimensional supramolecular network. Hirshfeld surface analysis was used to further investigate the intermolecular interactions in the crystal structure. |
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