Information card for entry 2223894

Structure parameters

• Chemical name: 2-Amino-4,6-dimethylpyrimidinium dihydrogenphosphate
• Formula: C6 H12 N3 O4 P
• Calculated formula: C6 H12 N3 O4 P
• SMILES: P(=O)([O-])(O)O.[nH+]1c(N)nc(cc1C)C
• Title of publication: 2-Amino-4,6-dimethylpyrimidinium dihydrogenphosphate
• Authors of publication: Lin, Cui-Hua; Liu, Nai-Sheng; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2639
• a: 11.743 ± 0.002 Å
• b: 4.8266 ± 0.001 Å
• c: 16.94 ± 0.003 Å
• α: 90°
• β: 95.55 ± 0.03°
• γ: 90°
• Cell volume: 955.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes