Information card for entry 2005791

Structure parameters

• Chemical name: 4,4-dimethylcycohexan-1.3-dione
• Formula: C8 H12 O2
• Calculated formula: C8 H12.624 O2
• SMILES: O=C1C=C(O)CCC1(C)C
• Title of publication: Hydrogen Bonding in 4,4-Dimethylcyclohexane-1,3-dione and 2,5,5-Trimethylcyclohexane-1,3-dione Monohydrate
• Authors of publication: Barnes, J. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3159 - 3162
• a: 6.699 ± 0.0015 Å
• b: 9.3743 ± 0.0003 Å
• c: 12.892 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 809.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0557
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.0873
• Goodness-of-fit parameter for all reflections: 0.564
• Goodness-of-fit parameter for significantly intense reflections: 0.637
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No