Information card for entry 4109091

Structure parameters

• Formula: C46 H48 N2 O P2 Ru
• Calculated formula: C46 H48 N2 O P2 Ru
• SMILES: [RuH2]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C=CN1C(C)C)C(C)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: 9.516 ± 0.0001 Å
• b: 33.344 ± 0.0003 Å
• c: 13.457 ± 0.0001 Å
• α: 90°
• β: 110.251 ± 0.001°
• γ: 90°
• Cell volume: 4005.98 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No