Information card for entry 4107118

Structure parameters

• Formula: C41 H62 Br O P Pd
• Calculated formula: C41 H62 Br O P Pd
• 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: 18.4713 ± 0.0017 Å
• b: 11.625 ± 0.0011 Å
• c: 18.703 ± 0.0018 Å
• α: 90°
• β: 103.472 ± 0.002°
• γ: 90°
• Cell volume: 3905.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No