Information card for entry 4070361

Structure parameters

• Formula: C21 H42 Cl N2 O P Ru
• Calculated formula: C21 H42 Cl N2 O P Ru
• SMILES: [RuH](Cl)([P](C(C)C)(C(C)C)C(C)C)(C#[O])=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: Coordination, Agostic Stabilization, and C−H Bond Activation of N-Alkyl Heterocyclic Carbenes by Coordinatively Unsaturated Ruthenium Hydride Chloride Complexes
• Authors of publication: Burling, Suzanne; Mas-Marzá, Elena; Valpuesta, José E. V.; Mahon, Mary F.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6676
• a: 14.941 ± 0.0002 Å
• b: 9.624 ± 0.0001 Å
• c: 17.552 ± 0.0003 Å
• α: 90°
• β: 92.026 ± 0.001°
• γ: 90°
• Cell volume: 2522.26 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No