Information card for entry 2241739

Structure parameters

• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyrimidinium thiophene-2,5-dicarboxylate
• Formula: C12 H12 Cl N3 O4 S
• Calculated formula: C12 H12 Cl N3 O4 S
• SMILES: s1c(C(=O)[O-])ccc1C(=O)O.Clc1c(nc([nH+]c1C)C)N
• Title of publication: Crystal structure of 4-amino-5-chloro-2,6-dimethylpyrimidinium thiophene-2,5-dicarboxylate
• Authors of publication: Rajam, Ammaiyappan; Thomas Muthiah, Packianathan; Butcher, Ray J.; Zeller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 1043 - 1046
• a: 7.9948 ± 0.0003 Å
• b: 11.3928 ± 0.0004 Å
• c: 15.7757 ± 0.0006 Å
• α: 90°
• β: 98.52 ± 0.002°
• γ: 90°
• Cell volume: 1421.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes