Information card for entry 2021074

Structure parameters

• Common name: Pyrimethaminium 5-bromothiophene-2-carboxylate
• Chemical name: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 5-bromothiophene-2-carboxylate
• Formula: C17 H16 Br Cl N4 O2 S
• Calculated formula: C17 H16 Br Cl N4 O2 S
• 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: 17.0836 ± 0.0006 Å
• b: 15.8893 ± 0.0003 Å
• c: 16.4764 ± 0.0005 Å
• α: 90°
• β: 116.538 ± 0.004°
• γ: 90°
• Cell volume: 4001.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes