Information card for entry 7230751

Structure parameters

• Common name: Sulfathiazoium hydrogen dinitrate
• Chemical name: 4-(1,3-thiazol-2(3H)-ylidenesulfamoyl)anilinium nitrate nitric acid
• Formula: C18 H21 N9 O13 S4
• Calculated formula: C18 H21 N9 O13 S4
• 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: 14.9484 ± 0.0004 Å
• b: 8.2585 ± 0.0002 Å
• c: 22.9621 ± 0.0006 Å
• α: 90°
• β: 100.818 ± 0.001°
• γ: 90°
• Cell volume: 2784.33 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.2 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: 0.0638
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No