Information card for entry 4106142

Structure parameters

• Formula: C25 H28 F4 N2 Pd
• Calculated formula: C25 H28 F4 N2 Pd
• SMILES: [Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(c1ccc(F)cc1)C(F)(F)F
• Title of publication: Mechanistic and Computational Studies of Oxidatively-Induced Aryl-CF3 Bond-Formation at Pd: Rational Design of Room Temperature Aryl Trifluoromethylation
• Authors of publication: Nicholas D. Ball; J. Brannon Gary; Yingda Ye; Melanie S. Sanford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7577 - 7584
• a: 9.4386 ± 0.0008 Å
• b: 12.6588 ± 0.001 Å
• c: 20.9666 ± 0.0018 Å
• α: 81.3678 ± 0.0013°
• β: 77.0299 ± 0.0013°
• γ: 70.7556 ± 0.0013°
• Cell volume: 2296.9 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No