Information card for entry 4513835

Structure parameters

• Common name: pinacolone
• Chemical name: 3,3-Dimethyl-2-butanone
• Formula: C6 H12 O
• Calculated formula: C6 H12 O
• Title of publication: Singularities in Molecular Conformation
• Authors of publication: Sobczak, Szymon; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5530 - 5534
• a: 5.7409 ± 0.001 Å
• b: 8.7209 ± 0.0016 Å
• c: 7.0062 ± 0.0012 Å
• α: 90°
• β: 108.314 ± 0.019°
• γ: 90°
• Cell volume: 333 ± 0.11 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No