Information card for entry 4134720

Structure parameters

• Formula: C37 H28 F18 N O2 P Pd
• Calculated formula: C37 H28 F18 N O2 P Pd
• 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: 9.9613 ± 0.0003 Å
• b: 12.3262 ± 0.0004 Å
• c: 15.8096 ± 0.0005 Å
• α: 89.843 ± 0.003°
• β: 88.801 ± 0.002°
• γ: 82.682 ± 0.002°
• Cell volume: 1924.95 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No