Information card for entry 4066628

Structure parameters

• Formula: C55.5 H56.75 B F6 N5.25 P4 Ru
• Calculated formula: C55.51 H50 B F6 N5.25 P4 Ru
• SMILES: [Ru]12([P](C[B](C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Synthesis and Reactivity of [(PhB(CH2PPh2)3-κ3P)Ru(NCMe)3]PF6and Its Potential as a Transfer Hydrogenation Catalyst
• Authors of publication: Walker, Jesse M.; Cox, Alex M.; Wang, Ruiyao; Spivak, Gregory J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 6121
• a: 15.6944 ± 0.0008 Å
• b: 14.7588 ± 0.0008 Å
• c: 24.0885 ± 0.0013 Å
• α: 90°
• β: 92.093 ± 0.001°
• γ: 90°
• Cell volume: 5575.9 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No