Information card for entry 4135086

Structure parameters

• Formula: C12 H9 N3 O3
• Calculated formula: C12 H9 N3 O3
• SMILES: o1c(Nc2c(N(=O)=O)cccc2)c(cc1C)C#N
• 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: 22.3314 ± 0.0008 Å
• b: 13.9004 ± 0.0005 Å
• c: 7.2164 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.08 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No