Information card for entry 1504370

Structure parameters

• Common name: tetraacetylethane
• Chemical name: 3,4-diacetyl-2,5-hexanedione
• Formula: C5 H7 O2
• Calculated formula: C5 H7 O2
• Title of publication: Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.
• Authors of publication: Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 29
• Pages of publication: 6667 - 6677
• a: 9.064 ± 0.002 Å
• b: 9.227 ± 0.002 Å
• c: 11.456 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 958.1 ± 0.3 ų
• Cell temperature: 20 ± 1 K
• Ambient diffraction temperature: 20 ± 1 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No