Information card for entry 4134722

Structure parameters

• Formula: C26 H34 N2 O6 Pd2
• Calculated formula: C26 H34 N2 O6 Pd2
• Title of publication: Palladium-catalyzed oxidation of β-C(sp3)-H bond of primary alkylamines through a rare four-membered palladacycle intermediate.
• Authors of publication: Su, Bo; Bunescu, Ala; Qiu, Yehao; Zuend, Stephan J.; Ernst, Martin; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.9433 ± 0.0003 Å
• b: 34.4853 ± 0.0009 Å
• c: 9.5969 ± 0.0003 Å
• α: 90°
• β: 113.354 ± 0.004°
• γ: 90°
• Cell volume: 2717.32 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No