Information card for entry 1555266

Structure parameters

• Formula: C9 H6 O6
• Calculated formula: C9 H6 O6
• Title of publication: Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights
• Authors of publication: Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 43
• Pages of publication: 9988
• a: 26.075 ± 0.002 Å
• b: 16.4837 ± 0.0012 Å
• c: 3.6749 ± 0.0003 Å
• α: 90°
• β: 95.076 ± 0.002°
• γ: 90°
• Cell volume: 1573.3 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No