Information card for entry 7230749

Structure parameters

• Common name: Sulfathiazoium besilate
• Chemical name: 4-(1,3-thiazol-2(3H)-ylidenesulfamoyl)anilinium benzenesulfonate
• Formula: C15 H15 N3 O5 S3
• Calculated formula: C15 H15 N3 O5 S3
• Title of publication: Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs
• Authors of publication: Seaton, Colin C.; Thomas, Rayan R.; Essifaow, Eman A. A.; Nauha, Elisa; Munshi, Tasnim; Scowen, Ian J.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 3428
• a: 28.4964 ± 0.0013 Å
• b: 8.1448 ± 0.0003 Å
• c: 15.5302 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3604.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No