Information card for entry 2223250

Structure parameters

• Chemical name: Melaminium 2,4,6-trihydroxybenzoate dihydrate
• Formula: C10 H16 N6 O7
• Calculated formula: C10 H16 N6 O7
• SMILES: C(=O)(c1c(cc(cc1O)O)O)[O-].[nH+]1c(nc(nc1N)N)N.O.O
• Title of publication: Melaminium 2,4,6-trihydroxybenzoate dihydrate
• Authors of publication: Prior, Timothy J; Goch, Osman; Kift, Rebecca L
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2133
• a: 6.9914 ± 0.0006 Å
• b: 11.7105 ± 0.0014 Å
• c: 17.1784 ± 0.0014 Å
• α: 90°
• β: 93.247 ± 0.007°
• γ: 90°
• Cell volume: 1404.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes