Information card for entry 4105267

Structure parameters

• Common name: D-63
• Chemical name: D-63
• Formula: C23 H25 F6 N3 O5 Pd
• Calculated formula: C23 H25 F6 N3 O5 Pd
• SMILES: [Pd]12([n]3c(c4[n]1cccc4)cccc3)[O]=C(N1CC(C)(C)CC1C2)C.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O
• Title of publication: Mechanism of N-Fluorobenzenesulfonimide Promoted Diamination and Carboamination Reactions: Divergent Reactivity of a Pd(IV) Species
• Authors of publication: Paul A. Sibbald; Carolyn F. Rosewall; Rodney D. Swartz; Forrest E. Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15945 - 15951
• a: 22.0808 ± 0.0008 Å
• b: 16.6729 ± 0.0006 Å
• c: 14.5623 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5361.1 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No