Information card for entry 4133905

Structure parameters

• Formula: C39 H43 Cu F3 N3 Si
• Calculated formula: C39 H43 Cu F3 N3 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: 16.603 ± 0.0006 Å
• b: 13.7487 ± 0.0004 Å
• c: 16.9259 ± 0.0006 Å
• α: 90°
• β: 110.253 ± 0.002°
• γ: 90°
• Cell volume: 3624.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No