Information card for entry 2215217

Structure parameters

• Common name: pyrimethaminium 3,5-dinitrobenzoate
• Chemical name: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dinitrobenzoate
• Formula: C19 H17 Cl N6 O6
• Calculated formula: C19 H17 Cl N6 O6
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Hydrogen-bonding patterns in pyrimethaminium 3,5-dinitrobenzoate
• Authors of publication: Annamalai Subashini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3775 - o3775
• a: 13.034 ± 0.002 Å
• b: 7.099 ± 0.002 Å
• c: 22.468 ± 0.003 Å
• α: 90°
• β: 97.11 ± 0.03°
• γ: 90°
• Cell volume: 2062.9 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes