Information card for entry 4118973

Structure parameters

• Formula: C39 H59 Br N O P Pd
• Calculated formula: C39 H59 Br N O P Pd
• Title of publication: Investigating the Dearomative Rearrangement of Biaryl Phosphine-Ligated Pd(II) Complexes
• Authors of publication: Phillip J. Milner; Thomas J. Maimone; Mingjuan Su; Jiahao Chen; Peter Müller; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19922 - 19934
• a: 8.6168 ± 0.0006 Å
• b: 20.6232 ± 0.0014 Å
• c: 20.7353 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3684.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No