Information card for entry 2221150

Structure parameters

• Chemical name: 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium nitrate
• Formula: C4 H8 N6 O3
• Calculated formula: C4 H8 N6 O3
• SMILES: c1(nc(nc(C)[nH+]1)N)N.N(=O)(=O)[O-]
• Title of publication: 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium nitrate
• Authors of publication: Fan, Ying; You, Wei; Qian, Hui-Fen; Liu, Jian-Lan; Huang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o494
• a: 7.667 ± 0.001 Å
• b: 10.338 ± 0.002 Å
• c: 9.977 ± 0.001 Å
• α: 90°
• β: 93.384 ± 0.002°
• γ: 90°
• Cell volume: 789.4 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes