Information card for entry 1555269

Structure parameters

• Formula: C12 H14 O7
• Calculated formula: C12 H14 O7
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OCCC
• 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: 9.1671 ± 0.0017 Å
• b: 9.4589 ± 0.0018 Å
• c: 9.6179 ± 0.0017 Å
• α: 93.22 ± 0.005°
• β: 116.28 ± 0.005°
• γ: 118.728 ± 0.005°
• Cell volume: 616.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No