Information card for entry 1551414

Structure parameters

• Formula: C46 H38 N6 O10 Pd2
• Calculated formula: C46 H38 N6 O10 Pd2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)N(C(=O)CCCN1C(=O)c4c(C1=O)cccc4)c1cccc4ccc[n]3c14)[n]1cccc3cccc(N2C(=O)CCCN2C(=O)c4c(C2=O)cccc4)c13
• Title of publication: Activation of diverse carbon-heteroatom and carbon-carbon bonds via palladium(ii)-catalysed beta-X elimination
• Authors of publication: Van T. Tran; John A. Gurak Jr; Kin S. Yang; Keary M. Engle
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 1126 - 1133
• a: 10.5489 ± 0.0015 Å
• b: 10.6184 ± 0.0015 Å
• c: 19.274 ± 0.002 Å
• α: 76.628 ± 0.004°
• β: 84.772 ± 0.005°
• γ: 81.899 ± 0.005°
• Cell volume: 2075.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No