Information card for entry 4131142

Structure parameters

• Common name: SY3-297
• Chemical name: hartwig118
• Formula: C45 H78 O6 P2 Pd2
• Calculated formula: C45 H78 O6 P2 Pd2
• SMILES: c12cccc(c1[P](C(C)(C)C)(C(C)(C)C)[Pd]132[O]=C(C(C)(C)C)O[Pd]23(c3cccc(c3[P]2(C(C)(C)C)C(C)(C)C)OC)[O]=C(C(C)(C)C)O1)OC.CCCCC
• 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: 11.5137 ± 0.0014 Å
• b: 24.454 ± 0.003 Å
• c: 17.944 ± 0.002 Å
• α: 90°
• β: 99.287 ± 0.005°
• γ: 90°
• Cell volume: 4986 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No