Information card for entry 1555259

Structure parameters

• Formula: C14 H20 O16.75
• Calculated formula: C14 H19.9992 O16.7492
• 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: 11.4074 ± 0.0005 Å
• b: 11.4074 ± 0.0005 Å
• c: 11.4074 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.43 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 201
• Hermann-Mauguin space group symbol: P n -3 :2
• Hall space group symbol: -P 2ab 2bc 3
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No