Information card for entry 4121003

Structure parameters

• Formula: C55 H43 F3 N3 O3 P Pd S
• Calculated formula: C55 H43 F3 N3 O3 P Pd S
• SMILES: [Pd]12([P](c3c(C=[N]1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3c2ccc2c3cccc2)c2ccccc2cc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Dynamic Kinetic Cross-Coupling Strategy for the Asymmetric Synthesis of Axially Chiral Heterobiaryls
• Authors of publication: Abel Ros; Beatriz Estepa; Pedro Ramírez-López; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15730 - 15733
• a: 10.6788 ± 0.0012 Å
• b: 20.598 ± 0.002 Å
• c: 13.0284 ± 0.0015 Å
• α: 90°
• β: 96.784 ± 0.004°
• γ: 90°
• Cell volume: 2845.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No