Information card for entry 4135082

Structure parameters

• Formula: C12 H9 N3 O2.23 S0.76
• Calculated formula: C12 H9 N3 O2.236 S0.764
• Title of publication: ROY Reclaims Its Crown: New Ways to Increase Polymorphic Diversity.
• Authors of publication: Levesque, Alexandre; Maris, Thierry; Wuest, James D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.4024 ± 0.0002 Å
• b: 16.0107 ± 0.0004 Å
• c: 8.5218 ± 0.0002 Å
• α: 90°
• β: 90.787 ± 0.001°
• γ: 90°
• Cell volume: 1146.32 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0335
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No