Information card for entry 2021075

Structure parameters

• Common name: Pyrimethaminium anthracene-9-carboxylate ethanol monosolvate monohydrate
• Chemical name: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium anthracene-9-carboxylate methanol monosolvate monohydrate
• Formula: C29 H31 Cl N4 O4
• Calculated formula: C29 H31 Cl N4 O4
• Title of publication: Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs trimethoprim and pyrimethamine
• Authors of publication: Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 9.5195 ± 0.0005 Å
• b: 15.7842 ± 0.0011 Å
• c: 18.8336 ± 0.0008 Å
• α: 90°
• β: 92.293 ± 0.004°
• γ: 90°
• Cell volume: 2827.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1726
• 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: Yes
• Has Fobs: Yes