Information card for entry 4106191

Structure parameters

• Chemical name: (kN-Acetonitrile)(h5-cyclopentadienyl)(kP-2-diphenyl- phosphanyl-6-(2,4,6-triphenylphenyl)pyridine)- (kP-tributylphosphine)ruthenium(II) hexafluorophosphate
• Formula: C60 H65 F6 N2 P3 Ru
• Calculated formula: C60 H65 F6 N2 P3 Ru
• SMILES: [Ru]1234([cH]5[cH]4[cH]3[cH]2[cH]15)([N]#CC)([P](CCCC)(CCCC)CCCC)[P](c1ccccc1)(c1ccccc1)c1nc(ccc1)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mixed Phosphane η5-CpRuCl(PR3)2 Complexes as Ambifunctional Catalysts for Anti-Markovnikov Hydration of Terminal Alkynes
• Authors of publication: Florian Boeck; Thomas Kribber; Li Xiao; Lukas Hintermann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8138 - 8141
• a: 18.3756 ± 0.0011 Å
• b: 14.6058 ± 0.0009 Å
• c: 22.0886 ± 0.0013 Å
• α: 90°
• β: 111.729 ± 0.001°
• γ: 90°
• Cell volume: 5507.1 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.106
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No