Information card for entry 4083422

Structure parameters

• Formula: C56 H47 Cl2 O P3 Ru Si
• Calculated formula: C56 H47 Cl2 O P3 Ru Si
• SMILES: [Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3cccc4[Si](c5c([O]2c34)c([P]1(c1ccccc1)c1ccccc1)ccc5)(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Catalytic Activity and Fluxional Behavior of Complexes Based on RuHCl(CO)(PPh3)3and Xantphos-Type Ligands
• Authors of publication: Pingen, Dennis; Lebl, Tomas; Lutz, Martin; Nichol, Gary S.; Kamer, Paul C. J.; Vogt, Dieter
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2798
• a: 10.2981 ± 0.0009 Å
• b: 24.6265 ± 0.0011 Å
• c: 18.6896 ± 0.001 Å
• α: 90°
• β: 102.493 ± 0.007°
• γ: 90°
• Cell volume: 4627.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No