Information card for entry 2235774

Structure parameters

• Common name: Melaminium hydrogen malonate
• Chemical name: 2,4,6-Triamino-1,3,5-triazin-1-ium 2-carboxyethanoate
• Formula: C6 H10 N6 O4
• Calculated formula: C6 H10 N6 O4
• SMILES: OC(=O)CC(=O)[O-].[nH+]1c(nc(nc1N)N)N
• Title of publication: Melaminium hydrogen malonate
• Authors of publication: Froschauer, Barbara; Weil, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2553 - o2554
• a: 5.1996 ± 0.0015 Å
• b: 7.499 ± 0.002 Å
• c: 13.119 ± 0.004 Å
• α: 100.206 ± 0.005°
• β: 98.014 ± 0.005°
• γ: 106.534 ± 0.005°
• Cell volume: 472.8 ± 0.2 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: 0.1023
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes