Information card for entry 4133906

Structure parameters

• Formula: C50 H67 Cu F3 N2 O Si
• Calculated formula: C50 H67 Cu F3 N2 O Si
• Title of publication: Catalytic Enantioselective Boryl and Silyl Substitution with Trifluoromethyl Alkenes: Scope, Utility, and Mechanistic Nuances of Cu-F β-Elimination.
• Authors of publication: Paioti, Paulo H. S.; Del Pozo, Juan; Mikus, Malte S.; Lee, Jaehee; Koh, Ming Joo; Romiti, Filippo; Torker, Sebastian; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 50
• Pages of publication: 19917 - 19934
• a: 17.8697 ± 0.0006 Å
• b: 16.4289 ± 0.0005 Å
• c: 16.6878 ± 0.0005 Å
• α: 90°
• β: 103.514 ± 0.002°
• γ: 90°
• Cell volume: 4763.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No