Information card for entry 4110406

Structure parameters

• Formula: C42.5 H36 Cl F3 Fe O3 P2 Pd S
• Calculated formula: C42.5 H36 Cl F3 Fe O3 P2 Pd S
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[c]4([P]1(c1ccccc1)c1ccccc1)[cH]9[cH]%10[cH]%11[cH]%124)(c1ccccc1)c1ccccc1)C[C]12C=CC=C[CH]3=1.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• Title of publication: A Highly Active Palladium Catalyst for Intermolecular Hydroamination. Factors that Control Reactivity and Additions of Functionalized Anilines to Dienes and Vinylarenes
• Authors of publication: Adam M. Johns; Masaru Utsunomiya; Christopher D. Incarvito; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 1828 - 1839
• a: 10.426 ± 0.002 Å
• b: 20.056 ± 0.004 Å
• c: 21.214 ± 0.004 Å
• α: 63.91 ± 0.03°
• β: 81.69 ± 0.03°
• γ: 77.45 ± 0.03°
• Cell volume: 3882.7 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No