Information card for entry 2006543

Structure parameters

• Chemical name: [2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine] . [4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzene-sulfonamide] 1:2 complex monohydrate
• Formula: C38 H48 N12 O8 S2
• Calculated formula: C38 H48 N12 O8 S2
• Title of publication: Trimethoprim–Sulfadimidine 1:2 Molecular Complex Monohydrate
• Authors of publication: Nicola Sardone; Giampiero Bettinetti; Milena Sorrenti
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1295 - 1299
• a: 11.075 ± 0.001 Å
• b: 9.268 ± 0.001 Å
• c: 40.17 ± 0.005 Å
• α: 90°
• β: 94.05 ± 0.01°
• γ: 90°
• Cell volume: 4112.9 ± 0.8 ų
• Cell temperature: 293 ± 3 K
• Ambient diffraction temperature: 293 ± 3 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: 0.055
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 1.616
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No