Information card for entry 4119927

Structure parameters

• Formula: C72 H45 B2 Cl F20 P2 Ru
• Calculated formula: C72 H45 B2 Cl F20 P2 Ru
• SMILES: Fc1c(F)c(F)c(F)c(F)c1[B-](c1c(c(F)c(F)c(F)c1F)F)(c1c(F)c(c(c(F)c1F)F)F)c1c(F)c(F)c(F)c(F)c1F.[Ru]1234567([P](c8c(cccc8)B([c]85[cH]3[cH]4[cH]6[cH]2[cH]78)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.C1CCCCC1
• Title of publication: A Ru-η6-Arene Complex as a C-Based Lewis Acid in the Activation of Hydrogen and Hydrogenation Catalysis
• Authors of publication: Michael P. Boone; Douglas W. Stephan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8508 - 8511
• a: 12.9737 ± 0.0009 Å
• b: 16.0623 ± 0.0012 Å
• c: 16.2961 ± 0.0011 Å
• α: 108.067 ± 0.004°
• β: 101.46 ± 0.004°
• γ: 93.887 ± 0.004°
• Cell volume: 3133.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.098
• 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: No
• Has Fobs: No