Information card for entry 4125651

Structure parameters

• Formula: C38 H30 O2
• Calculated formula: C38 H30 O2
• SMILES: O=C(C)c1ccccc1c1cc(c(cc1/C=C\c1ccccc1)c1ccccc1C(=O)C)/C=C\c1ccccc1
• Title of publication: Polycyclic Aromatic Hydrocarbons via Iron(III)-Catalyzed Carbonyl-Olefin Metathesis.
• Authors of publication: McAtee, Christopher C.; Riehl, Paul S.; Schindler, Corinna S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2960 - 2963
• a: 10.62617 ± 0.0001 Å
• b: 19.11003 ± 0.00016 Å
• c: 13.49063 ± 0.00011 Å
• α: 90°
• β: 90.5435 ± 0.0008°
• γ: 90°
• Cell volume: 2739.37 ± 0.04 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No