Information card for entry 4125538

Structure parameters

• Formula: C22 H18 O
• Calculated formula: C22 H18 O
• SMILES: O=C(C)c1ccccc1c1ccccc1/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: 7.8523 ± 0.0001 Å
• b: 9.3906 ± 0.0002 Å
• c: 11.5779 ± 0.0008 Å
• α: 77.261 ± 0.005°
• β: 84.541 ± 0.006°
• γ: 71.939 ± 0.005°
• Cell volume: 791.35 ± 0.06 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No