Information card for entry 4039012

Structure parameters

• Chemical name: 3,3',5,5'-tetramethyl[1,1'-bi(cyclohexa-2,5-dien-1-ylidene)]- 4,4'-dione 3,3',5,5'-tetrabromo[1,1'-biphenyl]-4,4'-diol
• Formula: C14 H11 Br2 O2
• Calculated formula: C14 H11 Br2 O2
• 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: 7.8307 ± 0.0003 Å
• b: 8.1915 ± 0.0003 Å
• c: 10.2693 ± 0.0006 Å
• α: 75.078 ± 0.003°
• β: 76.037 ± 0.002°
• γ: 85.769 ± 0.003°
• Cell volume: 617.66 ± 0.05 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: 0.0773
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes