Information card for entry 2311834

Structure parameters

• Chemical name: 4-[(Pyrimidin-2-yl)sulfamoyl]anilinium ethanesulfonate
• Formula: C12 H16 N4 O5 S2
• Calculated formula: C12 H16 N4 O5 S2
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc([NH3+])cc1.S(=O)(=O)([O-])CC
• 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: 5.5269 ± 0.0004 Å
• b: 34.979 ± 0.003 Å
• c: 8.4395 ± 0.0006 Å
• α: 90°
• β: 93.102 ± 0.007°
• γ: 90°
• Cell volume: 1629.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No