Information card for entry 2021423

Structure parameters

• Chemical name: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dihydroxybenzoate hemihydrate
• Formula: C19 H20 Cl N4 O4.5
• Calculated formula: C19 H20 Cl N4 O4.5
• SMILES: Clc1ccc(cc1)c1c(nc([nH+]c1CC)N)N.[O-]C(=O)c1cc(O)cc(O)c1.O
• Title of publication: Structure and electrostatic properties of the pyrimethamine‒3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters
• Authors of publication: Faroque, Muhammad Umer; Noureen, Sajida; Mirza, Shafaat Hussain; Tahir, Muhammad Nawaz; Ahmed, Maqsood
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 46 - 53
• a: 14.9367 ± 0.0007 Å
• b: 15.791 ± 0.0007 Å
• c: 33.5896 ± 0.0016 Å
• α: 90°
• β: 100.123 ± 0.002°
• γ: 90°
• Cell volume: 7799.3 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0979
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes