Information card for entry 4127920

Structure parameters

• Formula: C19 H14 Br F3 N2 O6
• Calculated formula: C19 H14 Br F3 N2 O6
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)O[C@H](C(F)(F)F)[C@@](C=C)(C)c1ccc(cc1)Br
• Title of publication: Cyclometalated Iridium-PhanePhos Complexes Are Active Catalysts in Enantioselective Allene-Fluoral Reductive Coupling and Related Alcohol-Mediated Carbonyl Additions That Form Acyclic Quaternary Carbon Stereocenters.
• Authors of publication: Schwartz, Leyah A.; Holmes, Michael; Brito, Gilmar A.; Gonçalves, Théo P; Richardson, Jeffery; Ruble, J. Craig; Huang, Kuo-Wei; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 2087 - 2096
• a: 11.4648 ± 0.0011 Å
• b: 7.4731 ± 0.0007 Å
• c: 11.5835 ± 0.0011 Å
• α: 90°
• β: 94.863 ± 0.004°
• γ: 90°
• Cell volume: 988.87 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No