Information card for entry 4101286

Structure parameters

• Common name: [RuCp(=C(COOEt)-η^3^-CHC(COOEt)CH-IPr^i^)]PF~6~.CH~2~Cl~2~
• Formula: C43 H55 Cl2 F6 N2 O4 P Ru
• Calculated formula: C43 H55 Cl2 F6 N2 O4 P Ru
• SMILES: [Ru]1234567([cH]8[cH]1[cH]2[cH]3[cH]48)C([CH]5=[C]6([CH]7=[C]1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(=O)OCC)C(=O)OCC.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Facile migratory insertion of a N-heterocyclic carbene into a ruthenium-carbon double bond: a new type of reaction of a NHC ligand.
• Authors of publication: Becker, Eva; Stingl, Verena; Dazinger, Georg; Puchberger, Michael; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 20
• Pages of publication: 6572 - 6573
• a: 19.1884 ± 0.0012 Å
• b: 12.1771 ± 0.0008 Å
• c: 19.0995 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4462.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No