Information card for entry 2239576

Structure parameters

• Common name: Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate
• Chemical name: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate
• Formula: C28 H28 Cl F3 N4 O3 S2
• Calculated formula: C28 H28 Cl F3 N4 O3 S2
• Title of publication: Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate
• Authors of publication: Yamuna, Thammarse S.; Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H.S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o683 - o684
• a: 12.7422 ± 0.0003 Å
• b: 22.2773 ± 0.0003 Å
• c: 11.1761 ± 0.0003 Å
• α: 90°
• β: 114.014 ± 0.003°
• γ: 90°
• Cell volume: 2897.88 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes