Information card for entry 4039005

Structure parameters

• Formula: C12 H4 Cl4 O2
• Calculated formula: C12 H4 Cl4 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: 7.4617 ± 0.0005 Å
• b: 10.9134 ± 0.0006 Å
• c: 11.5066 ± 0.0006 Å
• α: 81.561 ± 0.003°
• β: 74.206 ± 0.004°
• γ: 83.191 ± 0.004°
• Cell volume: 888.83 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes