Information card for entry 4039010

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'-tetramethyl[1,1'-biphenyl]-4,4'-diol
• Formula: C16 H17 O2
• Calculated formula: C16 H17 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: 3.9361 ± 0.0005 Å
• b: 8.1328 ± 0.0012 Å
• c: 10.09 ± 0.0015 Å
• α: 103.215 ± 0.006°
• β: 98.917 ± 0.006°
• γ: 94.489 ± 0.006°
• Cell volume: 308.46 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes