Information card for entry 4135087

Structure parameters

• Formula: C13 H8 Cl N3 O3
• Calculated formula: C13 H8 Cl 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: 4.2017 ± 0.0004 Å
• b: 11.1768 ± 0.001 Å
• c: 14.222 ± 0.0012 Å
• α: 90°
• β: 95.403 ± 0.005°
• γ: 90°
• Cell volume: 664.92 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No