Information card for entry 4130940

Structure parameters

• Formula: C51 H38 Cl2 Cu F6 N4 P
• Calculated formula: C51 H38 Cl2 Cu F6 N4 P
• SMILES: [Cu]([n]1c(c2c3c(ccc2Nc2ccccc2)cccc3)c2ccccc2cc1)[n]1c(c2c(cccc2)cc1)c1c(ccc2ccccc12)Nc1ccccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 13.455 ± 0.0005 Å
• b: 14.1052 ± 0.0006 Å
• c: 23.7803 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4513.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.376
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No