Information card for entry 7110465

Structure parameters

• Chemical name: Acetone-d6
• Formula: C3 D6 O
• Calculated formula: C3 D6 O
• SMILES: O=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
• 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: 9.1669 ± 0.0001 Å
• b: 7.5323 ± 0.0001 Å
• c: 21.2486 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.17 ± 0.03 ų
• Cell temperature: 5 K
• Ambient diffraction temperature: 5 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
• Diffraction radiation probe: neutron
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No