Information card for entry 4130937

Structure parameters

• Formula: C51 H34 F3 N2 O3 P Pd S
• Calculated formula: C51 H34 F3 N2 O3 P Pd S
• SMILES: [Pd]12(c3c(c4[n]2ccc2ccccc42)c2ccccc2cc3)[P](c2c(c3[n]1ccc1ccccc31)c1ccccc1cc2)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis of IAN-type N,N-Ligands via Dynamic Kinetic Asymmetric Buchwald-Hartwig Amination.
• Authors of publication: Ramírez-López, Pedro; Ros, Abel; Romero-Arenas, Antonio; Iglesias-Sigüenza, Javier; Fernández, Rosario; Lassaletta, José M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12053 - 12056
• a: 12.5207 ± 0.0005 Å
• b: 18.3664 ± 0.0009 Å
• c: 20.2423 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4654.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No