Information card for entry 7202239

Structure parameters

• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1
• Title of publication: Packing similarity in polymorphs of sulfathiazole
• Authors of publication: Gelbrich, Thomas; Hughes, David S.; Hursthouse, Michael B.; Threlfall, Terence L.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1328
• a: 10.534 ± 0.002 Å
• b: 12.936 ± 0.003 Å
• c: 17.191 ± 0.003 Å
• α: 90°
• β: 107.77 ± 0.03°
• γ: 90°
• Cell volume: 2230.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No