Information card for entry 2205721

Structure parameters

• Common name: pyrimethaminium sulfosalicylate monohydrate
• Chemical name: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C19 H21 Cl N4 O7 S
• Calculated formula: C19 H21 Cl N4 O7 S
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)O.O.O
• Title of publication: Pyrimethaminium sulfosalicylate monohydrate
• Authors of publication: Madhukar Hemamalini; Packianathan Thomas Muthiah; Balasubramanian Sridhar; Ramaswamy Karunanandam Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1480 - o1482
• a: 15.235 ± 0.0015 Å
• b: 19.329 ± 0.0012 Å
• c: 15.875 ± 0.0014 Å
• α: 90°
• β: 113.96 ± 0.006°
• γ: 90°
• Cell volume: 4272 ± 0.7 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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: 0.0818
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No