Information card for entry 2201713

Structure parameters

• Chemical name: 2-Aminopyrimidin-1-ium trichloroacetate
• Formula: C6 H6 Cl3 N3 O2
• Calculated formula: C6 H6 Cl3 N3 O2
• SMILES: ClC(Cl)(Cl)C(=O)[O-].[nH+]1c(nccc1)N
• Title of publication: 2-Aminopyrimidin-1-ium trichloroacetate
• Authors of publication: Hu, Mao-Lin; Ye, Ming-De; Zain, Sharifuddin M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1005 - o1007
• a: 8.468 ± 0.002 Å
• b: 11.297 ± 0.002 Å
• c: 10.957 ± 0.002 Å
• α: 90°
• β: 102.314 ± 0.003°
• γ: 90°
• Cell volume: 1024.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.093
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes