Information card for entry 4103336

Structure parameters

• Formula: C59 H62 I N2 O2.5 P2 Si2 Y
• Calculated formula: C57 H58 I N2 O2 P2 Si2 Y
• SMILES: I[Y]123(C(P(c4ccccc4)(c4ccccc4)=[N]1[Si](C)(C)C)P(c1ccccc1)(c1ccccc1)=[N]2[Si](C)(C)C)OC(c1ccccc1)(c1ccccc1)c1ccccc1C(=[O]3)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: 22.828 ± 0.002 Å
• b: 10.4486 ± 0.0011 Å
• c: 26.112 ± 0.003 Å
• α: 90°
• β: 111.67 ± 0.002°
• γ: 90°
• Cell volume: 5788.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No