Information card for entry 4118964

Structure parameters

• Formula: C37 H53 Br F O2 P Pd
• Calculated formula: C37 H53 Br F O2 P Pd
• SMILES: Br[Pd]1([P](C(C)(C)C)(C(C)(C)C)c2c(OC)ccc(OC)c2[C]21=C(C=C(C=C2C(C)C)C(C)C)C(C)C)c1ccc(F)cc1
• 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: 8.609 ± 0.0008 Å
• b: 9.7 ± 0.0009 Å
• c: 21.645 ± 0.002 Å
• α: 90.554 ± 0.001°
• β: 92.547 ± 0.002°
• γ: 101.853 ± 0.001°
• Cell volume: 1766.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No