Information card for entry 7238216

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: 10.8598 ± 0.0003 Å
• b: 8.5347 ± 0.0002 Å
• c: 11.4387 ± 0.0003 Å
• α: 90°
• β: 91.941 ± 0.002°
• γ: 90°
• Cell volume: 1059.59 ± 0.05 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: 0.0462
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No