Information card for entry 4119926

Structure parameters

• Formula: C42 H33 B Cl2 P2 Ru
• Calculated formula: C42 H33 B Cl2 P2 Ru
• SMILES: [Ru]1234567(Cl)[P](c8c(cccc8)[B](Cl)([c]82[cH]3[cH]4[cH]5[cH]6[cH]78)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)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: 18.6914 ± 0.001 Å
• b: 10.6191 ± 0.0005 Å
• c: 17.3286 ± 0.0008 Å
• α: 90°
• β: 106.406 ± 0.002°
• γ: 90°
• Cell volume: 3299.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No