Information card for entry 4124296

Structure parameters

• Formula: C29 H50 B F4 O4 P Ru
• Calculated formula: C29 H50 B F4 O4 P Ru
• SMILES: [RuH]12345([P](C6CCCCC6)(C6CCCCC6)C6CCCCC6)(C#[O])[c]6([cH]5[cH]4[c]3(OC)[cH]2[cH]16)O.OC(C)C.[B](F)(F)(F)[F-]
• Title of publication: Scope and Mechanistic Analysis for Chemoselective Hydrogenolysis of Carbonyl Compounds Catalyzed by a Cationic Ruthenium Hydride Complex with a Tunable Phenol Ligand.
• Authors of publication: Kalutharage, Nishantha; Yi, Chae S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11105 - 11114
• a: 10.51406 ± 0.00015 Å
• b: 12.032 ± 0.00016 Å
• c: 24.8572 ± 0.0003 Å
• α: 90°
• β: 92.3407 ± 0.0012°
• γ: 90°
• Cell volume: 3141.94 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0359
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No