Information card for entry 4107120

Structure parameters

• Formula: C51 H74 Br O2 P Pd
• Calculated formula: C51 H74 Br O2 P Pd
• SMILES: Br[Pd]1(c2ccc(CCCC)cc2)[P](C(C)(C)C)(C(C)(C)C)c2c(OC)ccc(OC)c2[C]21=C(C(c1ccc(CCCC)cc1)=C(C=C2C(C)C)C(C)C)C(C)C
• Title of publication: Evidence for in Situ Catalyst Modification during the Pd-Catalyzed Conversion of Aryl Triflates to Aryl Fluorides
• Authors of publication: Thomas J. Maimone; Phillip J. Milner; Tom Kinzel; Yong Zhang; Michael K. Takase; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18106 - 18109
• a: 19.9808 ± 0.0017 Å
• b: 20.8738 ± 0.0018 Å
• c: 22.375 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9332.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No