Information card for entry 4135088

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: 7.3803 ± 0.0013 Å
• b: 8.258 ± 0.0011 Å
• c: 20.722 ± 0.003 Å
• α: 89.248 ± 0.009°
• β: 88.452 ± 0.012°
• γ: 63.458 ± 0.009°
• Cell volume: 1129.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2334
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No