Information card for entry 2206542

Structure parameters

• Chemical name: cyclohexanone
• Formula: C6 H10 O
• Calculated formula: C6 H10 O
• SMILES: C1(=O)CCCCC1
• Title of publication: Cyclohexanone at 150K
• Authors of publication: Howard A. Shallard-Brown; David J. Watkin; Andrew R. Cowley
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2424 - o2425
• a: 5.3736 ± 0.0002 Å
• b: 7.0394 ± 0.0003 Å
• c: 15.191 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 574.63 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes