Information card for entry 4103335

Structure parameters

• Formula: C77.5 H83 N2 O3 P2 Si3 Y
• Calculated formula: C74 H79 N2 O3 P2 Si3 Y
• SMILES: [Y]12(OC(c3ccccc3)(c3ccccc3)C[Si](C)(C)C)(OC3(OC(c4c3cccc4)(c3ccccc3)c3ccccc3)c3ccccc3)[N](=P(C2P(=[N]1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C
• 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: 13.2474 ± 0.0004 Å
• b: 13.428 ± 0.0004 Å
• c: 22.4888 ± 0.0007 Å
• α: 73.018 ± 0.003°
• β: 77.028 ± 0.003°
• γ: 64.946 ± 0.003°
• Cell volume: 3442.5 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No