Information card for entry 4110401

Structure parameters

• Formula: C47 H39 F3 O4 P2 Pd S
• Calculated formula: C47 H39 F3 O4 P2 Pd S
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)C[C]12=CC=CC=C1.S(=O)(=O)([O-])C(F)(F)F
• 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: 18.235 ± 0.004 Å
• b: 18.04 ± 0.004 Å
• c: 25.472 ± 0.005 Å
• α: 90°
• β: 99.73 ± 0.03°
• γ: 90°
• Cell volume: 8259 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No