Information card for entry 4111321

Structure parameters

• Formula: C55 H50 O3 P2 Ru
• Calculated formula: C55 H50 O3 P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=C(c2c1cccc2)C(C)(C)C)(Oc1ccc(C)cc1)C#[O]
• Title of publication: Direct Observation of the Oxidative Addition of the Aryl Carbon-Oxygen Bond to a Ruthenium Complex and Consideration of the Relative Reactivity between Aryl Carbon-Oxygen and Aryl Carbon-Hydrogen Bonds
• Authors of publication: Satoshi Ueno; Eiichiro Mizushima; Naoto Chatani; Fumitoshi Kakiuchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16516 - 16517
• a: 16.4202 ± 0.0004 Å
• b: 16.6353 ± 0.0003 Å
• c: 19.0681 ± 0.0004 Å
• α: 90°
• β: 90.5665 ± 0.0009°
• γ: 90°
• Cell volume: 5208.29 ± 0.19 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.724
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No