Information card for entry 4103338

Structure parameters

• Formula: C32 H28 O2
• Calculated formula: C32 H28 O2
• SMILES: [C@H]1([C@](O)(C=C(C[C@]1(c1ccccc1)C)c1ccccc1)c1ccccc1)C(=O)c1ccccc1.[C@@H]1([C@@](O)(C=C(C[C@@]1(c1ccccc1)C)c1ccccc1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Regioselective C-H Activation and Sequential C-C and C-O Bond Formation Reactions of Aryl Ketones Promoted by an Yttrium Carbene
• Authors of publication: David P. Mills; Lyndsay Soutar; William Lewis; Alexander J. Blake; Stephen T. Liddle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14379 - 14381
• a: 15.3674 ± 0.0011 Å
• b: 19.537 ± 0.0014 Å
• c: 15.939 ± 0.0011 Å
• α: 90°
• β: 95.631 ± 0.002°
• γ: 90°
• Cell volume: 4762.3 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No