Information card for entry 4103861

Structure parameters

• Formula: C58 H58 N2 O P2 Ru
• Calculated formula: C58 H58 N2 O P2 Ru
• SMILES: [RuH2]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Catalytic Hydrodefluorination of Aromatic Fluorocarbons by Ruthenium N-Heterocyclic Carbene Complexes
• Authors of publication: Steven P. Reade; 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: 1847 - 1861
• a: 11.305 ± 0.0002 Å
• b: 11.897 ± 0.0003 Å
• c: 20.774 ± 0.0006 Å
• α: 96.212 ± 0.001°
• β: 96.477 ± 0.001°
• γ: 118 ± 0.002°
• Cell volume: 2409.5 ± 0.11 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: 0.067
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No