Information card for entry 4110403

Structure parameters

• Formula: C40 H39 Cl7 Fe P2 Pd
• Calculated formula: C38 H35 Cl3 Fe P2 Pd
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[c]4([cH]9[cH]%10[cH]%11[cH]%124)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[CH]2C3.[Cl-].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: 9.5147 ± 0.0019 Å
• b: 22.092 ± 0.004 Å
• c: 19.067 ± 0.004 Å
• α: 90°
• β: 96.19 ± 0.03°
• γ: 90°
• Cell volume: 3984.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No