Information card for entry 4039013

Structure parameters

• Chemical name: 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione 3,3',5,5'-tetramethyl[1,1'-biphenyl]-4,4'-diol
• Formula: C22 H18 Cl4 O4
• Calculated formula: C22 H18 Cl4 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: 19.7264 ± 0.0005 Å
• b: 6.2955 ± 0.0002 Å
• c: 8.8067 ± 0.0002 Å
• α: 90°
• β: 110.054 ± 0.001°
• γ: 90°
• Cell volume: 1027.37 ± 0.05 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: 0.027
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes