Information card for entry 4118963

Structure parameters

• Formula: C43.5 H68 Br O2 P Pd
• Calculated formula: C43.5 H68 Br O2 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: 11.5732 ± 0.001 Å
• b: 13.3707 ± 0.0011 Å
• c: 16.0107 ± 0.0013 Å
• α: 67.623 ± 0.002°
• β: 70.792 ± 0.002°
• γ: 88.376 ± 0.002°
• Cell volume: 2150.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No