Information card for entry 2243591

Structure parameters

• Common name: Melaminium cyanoacetate monohydrate
• Chemical name: 2,4,6-Triamino-1,3,5-triazin-1-ium cyanoacetate monohydrate
• Formula: C6 H11 N7 O3
• Calculated formula: C6 H11 N7 O3
• SMILES: c1([nH+]c(nc(n1)N)N)N.O=C([O-])CC#N.O
• Title of publication: Crystal structure of melaminium cyanoacetate monohydrate
• Authors of publication: Sigdel Regmi, Bhawani; Apblett, Allen; Powell, Douglas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1645 - 1648
• a: 4.6928 ± 0.0006 Å
• b: 9.3881 ± 0.0013 Å
• c: 22.918 ± 0.003 Å
• α: 90°
• β: 91.646 ± 0.003°
• γ: 90°
• Cell volume: 1009.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes