Information card for entry 4069930

Structure parameters

• Formula: C47 H39 I O2 P2 Ru
• Calculated formula: C47 H39 I O2 P2 Ru
• SMILES: [Ru]1(I)(C#[O])([O]=C2CCCc3cccc1c23)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A New Oxidative Addition of Ruthenium(0) into an Aryl Halide Bond and Subsequent Intermolecular C−H Insertion
• Authors of publication: Grounds, Helen; Anderson, James C.; Hayter, Barry; Blake, Alexander J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5289
• a: 25.138 ± 0.002 Å
• b: 9.8971 ± 0.0009 Å
• c: 15.824 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3936.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No