Information card for entry 4118975

Structure parameters

• Formula: C38 H53 Br N O P Pd
• Calculated formula: C38 H53 Br N O P Pd
• SMILES: [Pd]1(Br)([P](C(C)(C)C)(C(C)(C)C)c2c(OC)ccc(C)c2[C]21=C(C(C)C)C=C(C(C)C)C=C2C(C)C)c1ccc(C#N)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: 8.5924 ± 0.0005 Å
• b: 10.1285 ± 0.0006 Å
• c: 21.1575 ± 0.0011 Å
• α: 92.227 ± 0.002°
• β: 93.428 ± 0.002°
• γ: 101.416 ± 0.003°
• Cell volume: 1799.22 ± 0.18 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: 0.0218
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No