Information card for entry 4128023

Structure parameters

• Formula: C20 H15 B F4 N2 O Pd
• Calculated formula: C20 H15 B F4 N2 O Pd
• Title of publication: Operando Spectroscopic and Kinetic Characterization of Aerobic Allylic C-H Acetoxylation Catalyzed by Pd(OAc)₂/4,5-Diazafluoren-9-one.
• Authors of publication: Jaworski, Jonathan N.; Kozack, Caitlin V.; Tereniak, Stephen J.; Knapp, Spring Melody M.; Landis, Clark R.; Miller, Jeffrey T.; Stahl, Shannon S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10462 - 10474
• a: 18.3325 ± 0.0005 Å
• b: 9.5102 ± 0.0003 Å
• c: 20.9624 ± 0.0005 Å
• α: 90°
• β: 95.6799 ± 0.0014°
• γ: 90°
• Cell volume: 3636.76 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.92 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No