Information card for entry 4070460

Structure parameters

• Formula: C34 H35 Cl P2 Ru
• Calculated formula: C34 H35 Cl P2 Ru
• SMILES: [Ru]12345(Cl)([P](CC(C[P]1(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Ruthenium-Diphosphine-Catalyzed Allylation of Phenols: Agem-Dialkyl-Type Effect Induces High Selectivity toward O-Allylation
• Authors of publication: van Rijn, Jimmy A.; Siegler, Maxime A.; Spek, Anthony L.; Bouwman, Elisabeth; Drent, Eite
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 7006
• a: 13.3991 ± 0.0009 Å
• b: 10.8631 ± 0.0007 Å
• c: 19.9844 ± 0.0009 Å
• α: 90°
• β: 96.917 ± 0.002°
• γ: 90°
• Cell volume: 2887.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No