Information card for entry 4039002

Structure parameters

• Formula: C12 H8 O2
• Calculated formula: C12 H8 O2
• Title of publication: Diphenoquinone Redux
• Authors of publication: Néron, Sébastien; Morency, Mathieu; Chen, Liguo; Maris, Thierry; Rocherfort, Dominic; Iftimie, Radu; Wuest, James D.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2022
• Journal volume: 87
• Pages of publication: 7673 - 7695
• a: 3.7666 ± 0.0004 Å
• b: 11.9321 ± 0.0013 Å
• c: 9.487 ± 0.0009 Å
• α: 90°
• β: 90.18 ± 0.007°
• γ: 90°
• Cell volume: 426.38 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes