Information card for entry 2238056

Structure parameters

• Chemical name: 2,4,6-Triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy)propanoate acrylic acid monosolvate monohydrate
• Formula: C12 H20 N6 O7
• Calculated formula: C12 H20 N6 O7
• SMILES: c1([nH+]c(nc(n1)N)N)N.C=CC(=O)O.C(=O)(CCOC(=O)C=C)[O-].O
• Title of publication: 2,4,6-Triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy)propanoate acrylic acid monosolvate monohydrate
• Authors of publication: Sangeetha, V.; Kanagathara, N.; Chakkaravarthi, G.; Marchewka, M. K.; Anbalagan, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o741
• a: 4.848 ± 0.00001 Å
• b: 12.42 ± 0.0002 Å
• c: 14.885 ± 0.0003 Å
• α: 101.01 ± 0.001°
• β: 92.652 ± 0.001°
• γ: 94.117 ± 0.001°
• Cell volume: 875.84 ± 0.02 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes