Information card for entry 4069835

Structure parameters

• Formula: C29.625 H41.25 Cl1.25 F6 N O2 P Ru Si
• Calculated formula: C29.625 H41.25 Cl1.25 F6 N O2 P Ru Si
• SMILES: C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[Ru]1234567([n]8c(C(=O)O1)ccc1ccccc81)([CH2]=[C]2([Si](CC)(CC)CC)C3)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
• Title of publication: Ruthenium-Catalyzed Nucleophilic Allylic Substitution Reactions from β-Silylated Allylic Carbonates
• Authors of publication: Zhang, Hui-Jun; Demerseman, Bernard; Toupet, Loïc; Xi, Zhenfeng; Bruneau, Christian
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5173 - 5182
• a: 12.603 ± 0.001 Å
• b: 14.75 ± 0.001 Å
• c: 18.403 ± 0.001 Å
• α: 90°
• β: 98.653 ± 0.006°
• γ: 90°
• Cell volume: 3382.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No