Information card for entry 1555262

Structure parameters

• Formula: C20 H28.9 O8
• Calculated formula: C14 O8
• SMILES: C1C2(CC3(CC(C2)(CC1(C3)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• 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: 7.3713 ± 0.0011 Å
• b: 22.951 ± 0.004 Å
• c: 23.585 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3990.1 ± 1.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No