Information card for entry 4036776

Structure parameters

• Common name: Compound 19
• Chemical name: 12,12'-epoxy-11,11'-bis(9,16-diphenylnaphtho[2,3-b]triphenylene-10,15- dione) di(toluene) solvate
• Formula: C90 H56 O5
• Calculated formula: C90 H56 O5
• SMILES: o1c2ccc3C(=O)c4c(c5c6ccccc6c6ccccc6c5c(c4C(=O)c3c2c2c1ccc1C(=O)c3c(c4c5ccccc5c5ccccc5c4c(c3C(=O)c21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 13.7401 ± 0.001 Å
• b: 15.1398 ± 0.001 Å
• c: 15.943 ± 0.0011 Å
• α: 83.378 ± 0.0009°
• β: 82.646 ± 0.001°
• γ: 70.891 ± 0.0009°
• Cell volume: 3098.4 ± 0.4 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: 0.093
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No