Information card for entry 2223808

Structure parameters

• Chemical name: 2-Amino-4,6-dimethylpyrimidinium chloroacetate
• Formula: C8 H12 Cl N3 O2
• Calculated formula: C8 H12 Cl N3 O2
• SMILES: ClCC(=O)[O-].[nH+]1c(nc(cc1C)C)N
• Title of publication: 2-Amino-4,6-dimethylpyrimidinium chloroacetate
• 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: o2913
• a: 4.456 ± 0.0009 Å
• b: 12.302 ± 0.003 Å
• c: 19.441 ± 0.004 Å
• α: 92.9 ± 0.03°
• β: 96.53 ± 0.03°
• γ: 91.15 ± 0.03°
• Cell volume: 1057.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes