Information card for entry 4510045

Structure parameters

• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S(=O)([O-])(=Nc1scc[nH+]1)c1ccc(N)cc1
• Title of publication: Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole.
• Authors of publication: Sovago, Ioana; Gutmann, Matthias J; Hill, J Grant; Senn, Hans Martin; Thomas, Lynne H; Wilson, Chick C; Farrugia, Louis J
• Journal of publication: Crystal growth & design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1227 - 1239
• a: 8.1904 ± 0.0002 Å
• b: 8.5345 ± 0.0002 Å
• c: 15.4497 ± 0.0003 Å
• α: 90°
• β: 94.155 ± 0.001°
• γ: 90°
• Cell volume: 1077.11 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No