Information card for entry 4103337

Structure parameters

• Formula: C58.25 H72 I N2 O2 P2 Si2 Y
• Calculated formula: C53 H66 I N2 O2 P2 Si2 Y
• SMILES: [Y]12(I)([N](=P(C2P(=[N]1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)O[C@]1(O[C@](c2c1cccc2)(C(C)(C)C)c1ccccc1)C(C)(C)C.[Y]12(I)([N](=P(C2P(=[N]1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)O[C@@]1(O[C@@](c2c1cccc2)(C(C)(C)C)c1ccccc1)C(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: 11.3241 ± 0.0003 Å
• b: 21.3836 ± 0.0007 Å
• c: 23.4444 ± 0.0009 Å
• α: 90°
• β: 95.25 ± 0.003°
• γ: 90°
• Cell volume: 5653.2 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No