Information card for entry 4135090

Structure parameters

• Formula: C12 H9 N3 O3
• Calculated formula: C12 H9 N3 O3
• 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: 3.952 ± 0.004 Å
• b: 21.87 ± 0.016 Å
• c: 12.864 ± 0.012 Å
• α: 90°
• β: 95.6 ± 0.04°
• γ: 90°
• Cell volume: 1106.5 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1458
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No