Information card for entry 7035868

Structure parameters

• Formula: C42 H48 F5 N4 P Ru
• Calculated formula: C42 H48 F5 N4 P Ru
• SMILES: [RuH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C(=C(N1CC)C)C)CC)(=C1N(C(=C(N1CC)C)C)CC)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Stoichiometric and catalytic C-F bond activation by the trans-dihydride NHC complex [Ru(IEt2Me2)2(PPh3)2H2] (IEt2Me2 = 1,3-diethyl-4,5-dimethylimidazol-2-ylidene).
• Authors of publication: Cybulski, Mateusz K.; Riddlestone, Ian M.; Mahon, Mary F.; Woodman, Timothy J.; Whittlesey, Michael K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19597 - 19605
• a: 31.0451 ± 0.0007 Å
• b: 8.9768 ± 0.0002 Å
• c: 14.4306 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4021.6 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No