Information card for entry 4121481

Structure parameters

• Formula: C27 H30 F N3 O3 Pd S
• Calculated formula: C27 H30 F N3 O3 Pd S
• SMILES: F[Pd]12(NS(=O)(=O)c3ccc(cc3)C)([n]3ccccc3c3[n]1cccc3)CC(c1ccccc21)(C)C.O
• Title of publication: Competition between sp(3)-C-N vs sp(3)-C-F Reductive Elimination from Pd(IV) Complexes.
• Authors of publication: Pérez-Temprano, Mónica H; Racowski, Joy M.; Kampf, Jeff W.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 11
• Pages of publication: 4097 - 4100
• a: 10.0069 ± 0.0002 Å
• b: 15.8048 ± 0.0003 Å
• c: 16.6019 ± 0.0012 Å
• α: 90°
• β: 100.695 ± 0.007°
• γ: 90°
• Cell volume: 2580.1 ± 0.2 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: 0.0351
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No