Information card for entry 4131143

Structure parameters

• Common name: sy3-052
• Chemical name: hartwig115
• Formula: C30 H50 O2 P2 Pd
• Calculated formula: C30 H50 O2 P2 Pd
• SMILES: C(C)(C)(C)[P](C(C)(C)C)(c1ccccc1OC)[Pd][P](C(C)(C)C)(C(C)(C)C)c1ccccc1OC
• Title of publication: Palladium-Catalyzed, Site-Selective Direct Allylation of Aryl C-H Bonds by Silver-Mediated C-H Activation: A Synthetic and Mechanistic Investigation.
• Authors of publication: Lee, Sarah Yunmi; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 46
• Pages of publication: 15278 - 15284
• a: 7.5173 ± 0.0003 Å
• b: 24.0717 ± 0.0009 Å
• c: 8.7398 ± 0.0003 Å
• α: 90°
• β: 108.162 ± 0.002°
• γ: 90°
• Cell volume: 1502.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No