Information card for entry 4036777

Structure parameters

• Common name: Compound 23
• Chemical name: 10,11'-epoxy-9,10'-bis(7,14-diphenylnaphtho[2,3-k]fluoranthene)
• Formula: C72 H40 O
• Calculated formula: C72 H40 O
• SMILES: O1c2cc3cc4c(c5c6cccc7cccc(c67)c5c(c4cc3cc2c2c1ccc1c2cc2c(c1)c(c1c(c2c2ccccc2)c2cccc3cccc1c23)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Hairpin Furans and Giant Biaryls.
• Authors of publication: Geng, Xin; Mague, Joel T.; Donahue, James P.; Pascal, Jr, Robert A
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3838 - 3847
• a: 10.679 ± 0.0005 Å
• b: 11.214 ± 0.0004 Å
• c: 21.5647 ± 0.0009 Å
• α: 76.755 ± 0.003°
• β: 82.687 ± 0.003°
• γ: 69.701 ± 0.003°
• Cell volume: 2354.42 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1952
• Residual factor for significantly intense reflections: 0.1219
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No