Information card for entry 7238213

Structure parameters

• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• Title of publication: Predicting and understanding crystal morphology: the morphology of benzoic acid and the polymorphs of sulfathiazole
• Authors of publication: McArdle, Patrick; Hu, Yun; Lyons, Aoife; Dark, Rex
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3119
• a: 10.5301 ± 0.0005 Å
• b: 13.1928 ± 0.0009 Å
• c: 17.04 Å
• α: 90°
• β: 107.961 ± 0.005°
• γ: 90°
• Cell volume: 2251.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1036
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No