Information card for entry 4074952

Structure parameters

• Formula: C16 H27 Cl F6 N O P Ru
• Calculated formula: C16 H27 Cl F6 N O P Ru
• SMILES: [Ru]123456([c]7([c]2([c]1([c]4([c]37C)C)C)C)C)([CH](=[CH2]5)C6)(Cl)[O]=CN(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Catalytic Allylic Alkylation and Allylic Phenolation Reactions with Ruthenium Complexes. Solid-State Structures of a Model Catalytic DMF Intermediate, [Ru(Cp*)(Cl)(η3-C3H5)(DMF)](PF6), and a New Tetranuclear Salt, [Ru(Cp){Ru(Cp)(η6-p-CH3C6H4CN)}3](PF6)4
• Authors of publication: Hermatschweiler, René; Fernández, Ignacio; Pregosin, Paul S.; Breher, Frank
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1440 - 1447
• a: 8.5587 ± 0.0009 Å
• b: 14.4403 ± 0.0015 Å
• c: 16.9278 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No