Information card for entry 4512529

Structure parameters

• Formula: C45 H40 F4 N3 O P Ru
• Calculated formula: C45 H40 F4 N3 O P Ru
• SMILES: [RuH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)nc(F)c1F)C#[O]
• Title of publication: Mechanistic Study of Ru-NHC-Catalyzed Hydrodefluorination of Fluoropyridines: The Influence of the NHC on the Regioselectivity of C‒F Activation and Chemoselectivity of C‒F versus C‒H Bond Cleavage
• Authors of publication: McKay, David; Riddlestone, Ian M.; Macgregor, Stuart A.; Mahon, Mary F.; Whittlesey, Michael K.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 776
• a: 13.869 ± 0.0002 Å
• b: 16.834 ± 0.0002 Å
• c: 16.985 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3965.5 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No