Information card for entry 4070462

Structure parameters

• Formula: C38 H43 Cl O4 P2 Ru
• Calculated formula: C38 H43 Cl O4 P2 Ru
• SMILES: [Ru]12345(Cl)([P](CC(C[P]1(c1c(OC)cccc1)c1c(OC)cccc1)(C)C)(c1c(OC)cccc1)c1c(OC)cccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
• 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: 10.7944 ± 0.0003 Å
• b: 17.0749 ± 0.0002 Å
• c: 38.2828 ± 0.0004 Å
• α: 90°
• β: 96.808 ± 0.001°
• γ: 90°
• Cell volume: 7006.3 ± 0.2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No