Information card for entry 4125649

Structure parameters

• Formula: C18 H15 F3 O
• Calculated formula: C18 H15 F3 O
• SMILES: FC(F)(F)[C@]12OC([C@H]1c1c(c3c2cccc3)cccc1)(C)C.FC(F)(F)[C@@]12OC([C@@H]1c1c(c3c2cccc3)cccc1)(C)C
• 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: 7.8837 ± 0.0001 Å
• b: 12.6022 ± 0.0001 Å
• c: 14.4974 ± 0.0001 Å
• α: 90°
• β: 95.238 ± 0.001°
• γ: 90°
• Cell volume: 1434.33 ± 0.02 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No