Information card for entry 1547248

Structure parameters

• Common name: Pyrimethamine benzene sulfonate monohydrate
• Chemical name: '2,4-diamino-5-(p-chlorophenyl)-6-ethylpyrimidinium benzene sulfonate monohydrate'
• Formula: C72 H76 Cl4 N16 O14 S4
• Calculated formula: C72 H76 Cl4 N16 O12.82 S4
• Title of publication: R22(8) motifs in Aminopyrimidine sulfonate/carboxylate interactions: Crystal structures of pyrimethaminium benzenesulfonate monohydrate (2:2:1) and 2-amino-4,6-dimethylpyrimidinium sulfosalicylate dihydrate (4:2:2)
• Authors of publication: Kasthuri Balasubramani; Packianathan Thomas Muthiah; Daniel E Lynch
• Journal of publication: Chemistry Central Journal
• Year of publication: 2007
• Journal volume: 1
• Pages of publication: 28
• a: 10.2783 ± 0.0003 Å
• b: 13.6919 ± 0.0003 Å
• c: 15.4164 ± 0.0004 Å
• α: 102.863 ± 0.002°
• β: 102.187 ± 0.002°
• γ: 108.805 ± 0.002°
• Cell volume: 1905.83 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No