Information card for entry 2020967

Structure parameters

• Chemical name: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dihydroxybenzoate methanol monosolvate
• Formula: C20 H23 Cl N4 O5
• Calculated formula: C20 H23 Cl N4 O5
• SMILES: Clc1ccc(cc1)c1c(nc([nH+]c1CC)N)N.O=C([O-])c1c(O)cc(O)cc1.OC
• Title of publication: Electrostatic properties of the pyrimethamine‒2,4-dihydroxybenzoic acid cocrystal in methanol studied using transferred electron-density parameters
• Authors of publication: Faroque, Muhammad Umer; Noureen, Sajida; Ahmed, Maqsood; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 100 - 107
• a: 9.0137 ± 0.0004 Å
• b: 10.608 ± 0.0006 Å
• c: 11.8132 ± 0.0006 Å
• α: 84.941 ± 0.003°
• β: 85.798 ± 0.002°
• γ: 69.408 ± 0.002°
• Cell volume: 1052.18 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes