Information card for entry 4130360

Structure parameters

• Formula: C21 H20 F3 N3 O2 Pd S
• Calculated formula: C21 H20 F3 N3 O2 Pd S
• SMILES: [Pd]12([n]3c(c4[n]1cccc4)cccc3)N(S(=O)(=O)C(F)(F)F)CC(c1c2cccc1)(C)C
• Title of publication: Experimental and Computational Assessment of Reactivity and Mechanism in C(sp(3))-N Bond-Forming Reductive Elimination from Palladium(IV).
• Authors of publication: Pendleton, Ian M.; Pérez-Temprano, Mónica H; Sanford, Melanie S.; Zimmerman, Paul M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 18
• Pages of publication: 6049 - 6060
• a: 8.154 ± 0.003 Å
• b: 8.234 ± 0.0002 Å
• c: 31.472 ± 0.002 Å
• α: 90°
• β: 97.248 ± 0.012°
• γ: 90°
• Cell volume: 2096.1 ± 0.8 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No