Information card for entry 4082277

Structure parameters

• Formula: C30 H42 B F4 N O2 Ru Si
• Calculated formula: C30 H42 B F4 N O2 Ru Si
• SMILES: [B](F)(F)(F)[F-].[Ru]1234567([n]8c(C(=O)O1)ccc1ccccc81)(C[C]2([Si](CC)(CC)CC)=[CH]3C)[c]1([c]4([c]5([c]6([c]71C)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: 22.519 ± 0.002 Å
• b: 13.342 ± 0.001 Å
• c: 31.503 ± 0.003 Å
• α: 90°
• β: 99.335 ± 0.008°
• γ: 90°
• Cell volume: 9339.7 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4069834
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No