Information card for entry 4109093

Structure parameters

• Formula: C56 H52 N2 O P2 Ru
• Calculated formula: C56 H52 N2 O P2 Ru
• SMILES: [RuH2]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C=CN1[C@H](c1ccccc1)C)[C@H](c1ccccc1)C
• Title of publication: CH Activation Reactions of Ruthenium N-Heterocyclic Carbene Complexes: Application in a Catalytic Tandem Reaction Involving CC Bond Formation from Alcohols
• Authors of publication: Suzanne Burling; Belinda M. Paine; Devendrababu Nama; Victoria S. Brown; Mary F. Mahon; Timothy J. Prior; Paul S. Pregosin; Michael K. Whittlesey; Jonathan M. J. Williams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1987 - 1995
• a: 10.486 ± 0.0001 Å
• b: 22.622 ± 0.0003 Å
• c: 19.816 ± 0.0003 Å
• α: 90°
• β: 92.417 ± 0.001°
• γ: 90°
• Cell volume: 4696.46 ± 0.1 ų
• Cell temperature: 396 ± 2 K
• Ambient diffraction temperature: 396 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No