Information card for entry 2006612

Structure parameters

• Chemical name: 5,5-dimethyl-1,3-cyclohexanedione
• Formula: C8 H12 O2
• Calculated formula: C8 H12 O2
• SMILES: C1(=CC(=O)CC(C)(C)C1)O
• Title of publication: Dimedone at 133K
• Authors of publication: Bolte, Michael; Scholtyssik, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: IUC9700013
• a: 9.974 ± 0.0002 Å
• b: 6.752 ± 0.0001 Å
• c: 12.4097 ± 0.0002 Å
• α: 90°
• β: 110.34 ± 0.001°
• γ: 90°
• Cell volume: 783.61 ± 0.02 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.0872
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes