Information card for entry 4104148

Structure parameters

• Formula: C52 H58 N2 O2 P2 Ru
• Calculated formula: C52 H58 N2 O2 P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C#[O])=C2N(C(=C(N2C(C)C1)C)C)C(C)C.O1CCCC1
• Title of publication: Activation of an Alkyl C-H Bond Geminal to an Agostic Interaction: An Unusual Mode of Base-Induced C-H Activation
• Authors of publication: L. Jonas L. Häller; Michael J. Page; Stuart A. Macgregor; Mary F. Mahon; Michael K. Whittlesey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4604 - 4605
• a: 10.951 ± 0.0001 Å
• b: 12.577 ± 0.0002 Å
• c: 18.74 ± 0.0004 Å
• α: 104.068 ± 0.001°
• β: 97.078 ± 0.001°
• γ: 110.121 ± 0.001°
• Cell volume: 2289.44 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No