Information card for entry 4130939

Structure parameters

• Formula: C25 H17 Br0.5 N P0.5 Pd0.5
• Calculated formula: C25 H17 Br0.5 N P0.5 Pd0.5
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2c(c3[n]1ccc1ccccc31)c1c(cccc1)cc2)(c1ccc2c(cccc2)c1c1nccc2c1cccc2)Br
• 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: 11.1433 ± 0.0004 Å
• b: 11.3328 ± 0.0004 Å
• c: 20.944 ± 0.0007 Å
• α: 85.41 ± 0.002°
• β: 76.594 ± 0.002°
• γ: 63.661 ± 0.002°
• Cell volume: 2304.95 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No