Information card for entry 2020432

Structure parameters

• Chemical name: 4-[(4-Aminophenyl)sulfonyl]anilinium benzenesulfonate monohydrate
• Formula: C18 H20 N2 O6 S2
• Calculated formula: C18 H20 N2 O6 S2
• SMILES: S(=O)(=O)(c1ccc(N)cc1)c1ccc([NH3+])cc1.S(=O)(=O)([O-])c1ccccc1.O
• Title of publication: Sulfonate salts of the therapeutic agent dapsone: 4-[(4-aminophenyl)sulfonyl]anilinium benzenesulfonate monohydrate and 4-[(4-aminophenyl)sulfonyl]anilinium methanesulfonate monohydrate
• Authors of publication: Gaytán-Barrientos, Nancy Sarahy; Morales-Morales, David; Herrera-Ruiz, Dea; Reyes-Martínez, Reyna; Rivera-Islas, Jesús
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 280 - 284
• a: 15.722 ± 0.0015 Å
• b: 6.1383 ± 0.0006 Å
• c: 19.5185 ± 0.0019 Å
• α: 90°
• β: 94.954 ± 0.002°
• γ: 90°
• Cell volume: 1876.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0383
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes