Information card for entry 4103383

Structure parameters

• Formula: C21 H29 B F4 N2 Pd
• Calculated formula: C21 H29 B F4 N2 Pd
• Title of publication: Allylic C-H Acetoxylation with a 4,5-Diazafluorenone-Ligated Palladium Catalyst: A Ligand-Based Strategy To Achieve Aerobic Catalytic Turnover
• Authors of publication: Alison N. Campbell; Paul B. White; Ilia A. Guzei; Shannon S. Stahl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15116 - 15119
• a: 18.9952 ± 0.0005 Å
• b: 18.9952 ± 0.0005 Å
• c: 11.8778 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3711.54 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No