Information card for entry 4036775

Structure parameters

• Common name: Compound 21
• Chemical name: 9,9'-bis(7,14-diphenyl-10-methoxynaphtho[2,3-k]fluoranthene-8,13-dione) tetra(benzene) solvate
• Formula: C98 H66 O6
• Calculated formula: C98 H66 O6
• SMILES: O=C1c2ccc(OC)c(c2C(=O)c2c1c(c1c3cccc4cccc(c1c2c1ccccc1)c34)c1ccccc1)c1c(OC)ccc2C(=O)c3c(c4c5cccc6cccc(c4c(c3C(=O)c12)c1ccccc1)c56)c1ccccc1.c1ccccc1.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: 17.3959 ± 0.0013 Å
• b: 20.6614 ± 0.0015 Å
• c: 20.8647 ± 0.0016 Å
• α: 90°
• β: 110.422 ± 0.001°
• γ: 90°
• Cell volume: 7027.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2008
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No