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4,5-Diamino-3-[(E,E)-4-(4,5-diamino-4H-1,2,4-triazol-3-yl)buta-1,3-dienyl]-4H-1,2,4-triazol-1-ium chloride
The title compound, C(8)H(13)N(10) (+)·Cl(−), is the monochlorhydrate salt of an aromatic bis(diaminotriazole). The cation is centrosymmetric, lying about an inversion centre (C(i) symmetry) because the acidic H atom is disordered over two centrosymmetrically related ring N atoms, with equal mult...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3770399/ https://www.ncbi.nlm.nih.gov/pubmed/24046684 http://dx.doi.org/10.1107/S1600536813016589 |
Sumario: | The title compound, C(8)H(13)N(10) (+)·Cl(−), is the monochlorhydrate salt of an aromatic bis(diaminotriazole). The cation is centrosymmetric, lying about an inversion centre (C(i) symmetry) because the acidic H atom is disordered over two centrosymmetrically related ring N atoms, with equal multiplicity. It is noteworthy that protonation occurs at an N atom of the ring, instead of at the C—NH(2) or N—NH(2) amino groups. The chloride anions are also in special positions, as they lie on binary axes, and so the crystallographically independent unit contains half of a formula unit. The N atom of the C—NH(2) group is sp (2)-hybridized and the amino group is coplanar with the triazole ring [dihedral angle = 5 (3)°], while the N atom of the N—NH(2) amino group is pyramidal. The C=C bonds are in E conformations and the cation is flat because the conformation of the carbon chain is fully extended. The chloride anions are hexacoordinated, in a distorted trigonal–prismatic geometry, and they are involved, as acceptors, in six hydrogen bonds. Chains of hydrogen-bonded cations, running along c and a + c, are generated by c-glide and C (2) rotation, respectively. This combination of N—H⋯Cl and N—H⋯N hydrogen bonds leads to the formation of a three-dimensional network. |
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