Information card for entry 4064953

Structure parameters

• Formula: C20 H22 F N O2 Pd
• Calculated formula: C20 H22 F N O2 Pd
• SMILES: [Pd]12(OC(=CC(=[O]2)C)C)[n]2c(cccc2c2ccc(F)cc2)C(C)(C)C1
• Title of publication: Palladium(II) Agostic Complex: Exchange of Aryl‒Pd and Alkyl‒Pd Bonds
• Authors of publication: Thomas, Helen R.; Deeth, Robert J.; Clarkson, Guy J.; Rourke, Jonathan P.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5641
• a: 11.20067 ± 0.00018 Å
• b: 14.2812 ± 0.0002 Å
• c: 11.41199 ± 0.00018 Å
• α: 90°
• β: 92.6305 ± 0.0015°
• γ: 90°
• Cell volume: 1823.53 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No