Information card for entry 1555273

Structure parameters

• Formula: C14 H20 O25.5
• Calculated formula: C14 H19.9996 O25.4992
• 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: 11.4331 ± 0.0008 Å
• b: 11.4331 ± 0.0008 Å
• c: 11.4312 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.24 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 134
• Hermann-Mauguin space group symbol: P 42/n n m :2
• Hall space group symbol: -P 4ac 2bc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No