Information card for entry 4039014

Structure parameters

• Chemical name: 2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione 3,3',5,5'-tetramethyl[1,1'-biphenyl]-4,4'-diol
• Formula: C22 H18 Br4 O4
• Calculated formula: C22 H18 Br4 O4
• Title of publication: Diphenoquinhydrones and Related Hydrogen-Bonded Charge-Transfer Complexes
• Authors of publication: Néron, Sébastien; Morency, Mathieu; Malveau, Cédric; Maris, Thierry; Iftimie, Radu; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2022
• Journal volume: 87
• Pages of publication: 15796 - 15805
• a: 19.8053 ± 0.0003 Å
• b: 6.3558 ± 0.00001 Å
• c: 9.0498 ± 0.0002 Å
• α: 90°
• β: 109.266 ± 0.0001°
• γ: 90°
• Cell volume: 1075.38 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes