Information card for entry 4102097

Structure parameters

• Formula: C58 H80 F5 N O2 P2 Pd
• Calculated formula: C58 H80 F5 N O2 P2 Pd
• SMILES: [Pd](N=C(C)C(c1ccccc1)c1ccccc1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)OC(=O)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Palladium-Catalyzed Amination of Aromatic C-H Bonds with Oxime Esters
• Authors of publication: Yichen Tan; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3676 - 3677
• a: 13.5197 ± 0.0017 Å
• b: 14.684 ± 0.0018 Å
• c: 17.417 ± 0.002 Å
• α: 85.975 ± 0.003°
• β: 73.27 ± 0.002°
• γ: 84.93 ± 0.002°
• Cell volume: 3294.7 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1028
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No