Information card for entry 7110463

Structure parameters

• Formula: C3 H6 O
• Calculated formula: C3 H6 O
• SMILES: C(=O)(C)C
• 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: 6.514 ± 0.004 Å
• b: 5.4159 ± 0.0018 Å
• c: 10.756 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 379.5 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No