Information card for entry 2016969

Structure parameters

• Common name: Pyrimethaminium picrate dimethyl sulfoxide solvate
• Chemical name: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4,6-trinitrophenolate dimethyl sulfoxide solvate
• Formula: C20 H22 Cl N7 O8 S
• Calculated formula: C20 H22 Cl N7 O8 S
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.S(=O)(C)C
• Title of publication: Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium picrate and pyrimethaminium picrate dimethyl sulfoxide solvate
• Authors of publication: Thanigaimani, Kaliyaperumal; Subashini, Annamalai; Muthiah, Packianathan Thomas; Lynch, Daniel E.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o42 - o45
• a: 9.3365 ± 0.0003 Å
• b: 11.1245 ± 0.0003 Å
• c: 13.1861 ± 0.0006 Å
• α: 83.779 ± 0.003°
• β: 86.057 ± 0.003°
• γ: 65.784 ± 0.003°
• Cell volume: 1241.24 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1135
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes