Information card for entry 2012497

Structure parameters

• Common name: melaminium acetate hydrate acetic acid solvate
• Chemical name: 2,4,6-triamino-1,3,5-triazine-1-ium acetate monohydrate acetic acid solvate
• Formula: C7 H16 N6 O5
• Calculated formula: C7 H16 N6 O5
• SMILES: n1c([nH+]c(nc1N)N)N.O=C([O-])C.O=C(O)C.O
• Title of publication: Melaminium acetate acetic acid solvate monohydrate
• Authors of publication: Perpétuo, Genivaldo Julio; Janczak, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o112 - o114
• a: 6.859 ± 0.001 Å
• b: 12.427 ± 0.002 Å
• c: 15.307 ± 0.003 Å
• α: 92.31 ± 0.03°
• β: 95.87 ± 0.03°
• γ: 103.36 ± 0.03°
• Cell volume: 1260 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes