Information card for entry 2017556

Structure parameters

• Common name: Pyrimethaminium 4-methylbenzoate
• Chemical name: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 4-methylbenzoate
• Formula: C20 H21 Cl N4 O2
• Calculated formula: C20 H21 Cl N4 O2
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.[O-]C(=O)c1ccc(cc1)C
• Title of publication: Hydrogen-bonded supramolecular motifs in pyrimethaminium 4-methylbenzoate, pyrimethaminium 3-hydroxypicolinate and pyrimethaminium 2,4-dichlorobenzoate
• Authors of publication: Thanigaimani, Kaliyaperumal; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o104 - o108
• a: 17.1373 ± 0.0003 Å
• b: 16.4776 ± 0.0003 Å
• c: 16.6127 ± 0.0003 Å
• α: 90°
• β: 119.08 ± 0.001°
• γ: 90°
• Cell volume: 4099.77 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes