Information card for entry 2102143

Structure parameters

• Common name: 2-methyl-1,3-cyclohexanedione
• Formula: C7 H10 O2
• Calculated formula: C7 H10 O2
• Title of publication: Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals
• Authors of publication: Katrusiak, A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 872 - 881
• a: 13.51 ± 0.003 Å
• b: 13.69 ± 0.003 Å
• c: 7.111 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.2 ± 0.5 ų
• Cell temperature: 250 ± 0.5 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1379
• Weighted residual factors for significantly intense reflections: 0.1307
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes