Information card for entry 4121482

Structure parameters

• Formula: C27 H27 N3 O2 Pd S
• Calculated formula: C27 H27 N3 O2 Pd S
• SMILES: [Pd]12([n]3c(c4[n]1cccc4)cccc3)N(S(=O)(=O)c1ccc(cc1)C)CC(c1c2cccc1)(C)C
• 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: 8.1341 ± 0.0001 Å
• b: 11.4864 ± 0.0002 Å
• c: 13.8266 ± 0.001 Å
• α: 83.636 ± 0.006°
• β: 76.609 ± 0.005°
• γ: 73.151 ± 0.005°
• Cell volume: 1201.44 ± 0.1 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No