Information card for entry 2020921

Structure parameters

• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyridin-1-ium 5-chloro-2-hydroxybenzoate
• Formula: C13 H13 Cl2 N3 O3
• Calculated formula: C13 H13 Cl2 N3 O3
• Title of publication: Cation tautomerism, twinning and disorder in the triclinic and monoclinic forms of 4-amino-5-chloro-2,6-dimethylpyrimidinium 5-chloro-2-hydroxybenzoate and a new disordered refinement of 2-amino-4,6-dimethoxypyrimidin-1-ium thiophene-2-carboxylate
• Authors of publication: Rajam, Ammaiyappan; Muthiah, P. Thomas; Butcher, Ray J.; Jasinski, Jerry P.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 862 - 868
• a: 24.7483 ± 0.0012 Å
• b: 6.9525 ± 0.0003 Å
• c: 18.1423 ± 0.0008 Å
• α: 90°
• β: 111.5 ± 0.003°
• γ: 90°
• Cell volume: 2904.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes