Information card for entry 4129660

Structure parameters

• Formula: C67 H86.5 Br1.5 F4 O P Pd
• Calculated formula: C67 H86.5 Br1.5 F4 O P Pd
• Title of publication: A Fluorinated Ligand Enables Room-Temperature and Regioselective Pd-Catalyzed Fluorination of Aryl Triflates and Bromides.
• Authors of publication: Sather, Aaron C.; Lee, Hong Geun; De La Rosa, Valentina Y.; Yang, Yang; Müller, Peter; Buchwald, Stephen L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 41
• Pages of publication: 13433 - 13438
• a: 11.5876 ± 0.0003 Å
• b: 13.0465 ± 0.0004 Å
• c: 23.2961 ± 0.0007 Å
• α: 104.095 ± 0.0016°
• β: 93.6755 ± 0.0017°
• γ: 105.532 ± 0.0017°
• Cell volume: 3259.41 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No