Information card for entry 4103334

Structure parameters

• Formula: C59 H75 N2 O2 P2 Si3 Y
• Calculated formula: C59 H75 N2 O2 P2 Si3 Y
• SMILES: [Y]12(OC(c3ccccc3)(c3ccccc3)C[Si](C)(C)C)([O]3CCCC3)[N](=P(C2=P(N1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C.Cc1ccccc1
• 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: 22.6125 ± 0.0009 Å
• b: 10.5065 ± 0.0004 Å
• c: 24.5966 ± 0.0012 Å
• α: 90°
• β: 100.141 ± 0.004°
• γ: 90°
• Cell volume: 5752.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.259
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No