Information card for entry 2104220

Structure parameters

• Formula: C6 H12 O
• Calculated formula: C6 H12 O
• SMILES: OC1CCCCC1
• Title of publication: Polymorphism in cyclohexanol
• Authors of publication: Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 573 - 582
• a: 5.7877 ± 0.0011 Å
• b: 20.267 ± 0.005 Å
• c: 15.971 ± 0.003 Å
• α: 90°
• β: 98.289 ± 0.007°
• γ: 90°
• Cell volume: 1853.8 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3065
• Residual factor for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections: 0.2692
• Weighted residual factors for significantly intense reflections: 0.2305
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0867
• Diffraction radiation wavelength: 0.687 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No