Information card for entry 1555268

Structure parameters

• Formula: C9 H6 O13.5
• Calculated formula: C9 H6 O13.5
• 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: 25.869 ± 0.004 Å
• b: 16.419 ± 0.003 Å
• c: 3.606 ± 0.0006 Å
• α: 90°
• β: 93.617 ± 0.004°
• γ: 90°
• Cell volume: 1528.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0727
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No