Information card for entry 2020920

Structure parameters

• Chemical name: 6-Amino-5-chloro-2,4-dimethylpyridin-1-ium 5-chloro-2-hydroxybenzoate
• Formula: C13 H13 Cl2 N3 O3
• Calculated formula: C13 H13 Cl2 N3 O3
• SMILES: n1c([nH+]c(c(Cl)c1C)N)C.c1(c(ccc(Cl)c1)O)C(=O)[O-]
• 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: 9.3874 ± 0.0004 Å
• b: 10.5102 ± 0.0004 Å
• c: 15.4295 ± 0.0006 Å
• α: 71.167 ± 0.001°
• β: 83.335 ± 0.002°
• γ: 87.73 ± 0.001°
• Cell volume: 1431.09 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes