Information card for entry 7224522

Structure parameters

• Formula: C19 H19 N5 O5 S2
• Calculated formula: C19 H19 N5 O5 S2
• SMILES: S(=O)([O-])(=Nc1nc(cc([nH+]1)C)C)c1ccc(N)cc1.S1(=O)(=O)NC(=O)c2c1cccc2
• Title of publication: Pharmaceutical Crystalline Complexes of Sulfamethazine with Saccharin: Same Interaction Site but Different Ionization States
• Authors of publication: Fu, Xue; Li, Jianhui; Wang, Lianyan; Wu, Bing; Xu, Xu; Deng, Zongwu; Zhang, Hailu
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.0729 ± 0.0003 Å
• b: 17.6015 ± 0.0007 Å
• c: 14.4311 ± 0.0006 Å
• α: 90°
• β: 104.488 ± 0.004°
• γ: 90°
• Cell volume: 1985.38 ± 0.14 ų
• Cell temperature: 220 ± 0.1 K
• Ambient diffraction temperature: 220 ± 0.1 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: 0.0607
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No