Information card for entry 4119928

Structure parameters

• Formula: C84 H66 B2 Cl F20 P3 Ru
• Calculated formula: C84 H66 B2 Cl F20 P3 Ru
• SMILES: [Ru]1234567(Cl)[P](c8ccccc8)(c8ccccc8)c8ccccc8[B]7(c7ccccc7[P]1(c1ccccc1)c1ccccc1)[C]12=[CH]3[CH]4=[CH]5C6C1[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.Fc1c(F)c(F)c(c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 12.1259 ± 0.0004 Å
• b: 18.9559 ± 0.0007 Å
• c: 19.0521 ± 0.0007 Å
• α: 94.198 ± 0.002°
• β: 104.673 ± 0.002°
• γ: 94.291 ± 0.002°
• Cell volume: 4205.2 ± 0.3 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: 0.1058
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No