Information card for entry 4039004

Structure parameters

• Formula: C12 H4 Br4 O2
• Calculated formula: C12 H4 Br4 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: 4.8559 ± 0.0001 Å
• b: 10.7212 ± 0.0003 Å
• c: 12.4441 ± 0.0003 Å
• α: 90°
• β: 98.773 ± 0.001°
• γ: 90°
• Cell volume: 640.27 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes