Information card for entry 4130358

Structure parameters

• Formula: C28 H30 F N3 O2 Pd S
• Calculated formula: C28 H30 F N3 O2 Pd S
• SMILES: [Pd]12(F)([n]3ccccc3c3[n]1cccc3)(N(S(=O)(=O)c1ccc(cc1)C)C)CC(c1ccccc21)(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: 16.2633 ± 0.0006 Å
• b: 9.9482 ± 0.0003 Å
• c: 15.9423 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.3 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No