Information card for entry 4509905

Structure parameters

• Formula: C14 H17 N3 O6 S2
• Calculated formula: C14 H17 N3 O6 S2
• Title of publication: Mechanochemical Reaction of Sulfathiazole with Carboxylic Acids: Formation of a Cocrystal, a Salt, and Coamorphous Solids
• Authors of publication: Hu, Yun; Gniado, Katarzyna; Erxleben, Andrea; McArdle, Patrick
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 803
• a: 8.8854 ± 0.0005 Å
• b: 13.3231 ± 0.0005 Å
• c: 14.7403 ± 0.0007 Å
• α: 90°
• β: 101.159 ± 0.005°
• γ: 90°
• Cell volume: 1711.98 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0582
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No