Information card for entry 7110466

Structure parameters

• Formula: C3 H6 O
• Calculated formula: C3 H6 O
• Title of publication: The influence of pressure and temperature on the crystal structure of acetone
• Authors of publication: Allan, David R.; Clark, Stewart J.; Ibberson, Richard M.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 751
• a: 9.172 ± 0.008 Å
• b: 7.761 ± 0.008 Å
• c: 21.66 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1542 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No