Information card for entry 4110404

Structure parameters

• Formula: C46 H39 Br O P2 Pd
• Calculated formula: C46 H39 Br O P2 Pd
• SMILES: [Pd]123(Br)([P](c4ccccc4)(c4ccccc4)c4cccc5c4Oc4c(C5(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)C[C]12=[CH]3C=CC=C1
• 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: 17.295 ± 0.004 Å
• b: 10.086 ± 0.002 Å
• c: 21.398 ± 0.004 Å
• α: 90°
• β: 94.23 ± 0.03°
• γ: 90°
• Cell volume: 3722.4 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No