Information card for entry 4117612

Structure parameters

• Formula: C45 H36 O
• Calculated formula: C45 H36 O
• SMILES: O=C1c2c(cc3c(c2c2c1c(cc1c2c2ccccc2c2c1cccc2)CCCC)c1ccccc1c1c3cccc1)CCCC
• Title of publication: Rhodium-Catalyzed Enantioselective Synthesis, Crystal Structures, and Photophysical Properties of Helically Chiral 1,1'-Bitriphenylenes
• Authors of publication: Yayoi Sawada; Seiichi Furumi; Atsuro Takai; Masayuki Takeuchi; Keiichi Noguchi; Ken Tanaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4080 - 4083
• a: 15.3873 ± 0.0003 Å
• b: 15.3873 ± 0.0003 Å
• c: 23.2288 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4763.02 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No