Information card for entry 7121633

Structure parameters

• Formula: C22 H28 O4
• Calculated formula: C22 H28 O4
• Title of publication: Towards the rational design of novel charge-transfer materials: biaryls with a dihedral angle-independent hole delocalization mechanism.
• Authors of publication: Ivanova, Lena V.; Navale, Tushar S.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 46
• Pages of publication: 5851 - 5854
• a: 9.0951 ± 0.0001 Å
• b: 9.0951 ± 0.0001 Å
• c: 38.8243 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2781.31 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No