Information card for entry 1504375

Structure parameters

• Formula: C10 H14 O4
• Calculated formula: C10 H14 O4
• 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: 9.0859 ± 0.0018 Å
• b: 9.2413 ± 0.0018 Å
• c: 11.465 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 962.7 ± 0.3 ų
• Cell 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
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 2.0827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No