Information card for entry 8000228

Structure parameters

• Formula: C48 H42 O6
• Calculated formula: C48 H42 O6
• SMILES: O(c1ccc(c2c(c(c(c(c2c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Toroidal Interaction and Propeller Chirality of Hexaarylbenzenes. Dynamic Domino Inversion Revealed by Combined Experimental and Theoretical Circular Dichroism Studies.
• Authors of publication: Kosaka, Tomoyo; Inoue, Yoshihisa; Mori, Tadashi
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 783 - 788
• a: 14.5496 ± 0.0009 Å
• b: 25.3475 ± 0.0014 Å
• c: 10.4535 ± 0.0007 Å
• α: 90°
• β: 100.915 ± 0.003°
• γ: 90°
• Cell volume: 3785.5 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.218
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No