Information card for entry 2311835

Structure parameters

• Chemical name: 4-[(Pyrimidin-2-yl)sulfamoyl]anilinium 4-hydroxybenzenesulfonate dihydrate
• Formula: C16 H20 N4 O8 S2
• Calculated formula: C16 H20 N4 O8 S2
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc([NH3+])cc1.S(=O)(=O)([O-])c1ccc(O)cc1.O.O
• Title of publication: Eight salt forms of sulfadiazine.
• Authors of publication: Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 900 - 907
• a: 18.5872 ± 0.0005 Å
• b: 5.9733 ± 0.0002 Å
• c: 18.685 ± 0.0005 Å
• α: 90°
• β: 104.858 ± 0.003°
• γ: 90°
• Cell volume: 2005.17 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No