Information card for entry 4039003

Structure parameters

• Formula: C13 H10 O2
• Calculated formula: C13 H10 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: 9.4974 ± 0.0005 Å
• b: 20.7529 ± 0.0009 Å
• c: 4.8353 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 953.03 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes