Information card for entry 2237677

Structure parameters

• Common name: sulfamethazine 3,5-dinitrosalicylate
• Chemical name: 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate
• Formula: C19 H18 N6 O9 S
• Calculated formula: C19 H18 N6 O9 S
• SMILES: S(=O)(=O)(Nc1[nH+]c(cc(n1)C)C)c1ccc(N)cc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O
• Title of publication: 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o472
• a: 8.1691 ± 0.0003 Å
• b: 32.0736 ± 0.0009 Å
• c: 8.9869 ± 0.0003 Å
• α: 90°
• β: 112.258 ± 0.005°
• γ: 90°
• Cell volume: 2179.23 ± 0.15 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0836
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes