Information card for entry 4119954

Structure parameters

• Common name: ingalls001
• Chemical name: ingalls001
• Formula: C31 H31 F6 N3 O6 Pd
• Calculated formula: C31 H31 F6 N3 O6 Pd
• SMILES: c12ccccc1ccc1C3=[N]([Pd]4(C[C@@H]5CC(CN5C(C)=[O]4)(C)C)[n]21)[C@@H](CO3)c1ccccc1.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)[O-]
• Title of publication: Enantioselective Palladium-Catalyzed Diamination of Alkenes Using N-Fluorobenzenesulfonimide
• Authors of publication: Erica L. Ingalls; Paul A. Sibbald; Werner Kaminsky; Forrest E. Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8854 - 8856
• a: 6.7794 ± 0.0003 Å
• b: 12.2839 ± 0.0005 Å
• c: 38.52 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3207.8 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No