Information card for entry 4068809

Structure parameters

• Formula: C85 H79 B F24 N6 O Ru
• Calculated formula: C85 H79 B F24 N6 O Ru
• SMILES: [RuH](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported byN-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones
• Authors of publication: Lee, John P.; Ke, Zhuofeng; Ramírez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R.; Boyle, Paul D.; Petersen, Jeffrey L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1758
• a: 16.5354 ± 0.001 Å
• b: 24.4315 ± 0.0015 Å
• c: 21.5477 ± 0.0012 Å
• α: 90°
• β: 97.565 ± 0.001°
• γ: 90°
• Cell volume: 8629.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No