Information card for entry 4078153

Structure parameters

• Formula: C29 H34 N4 O Pd
• Calculated formula: C29 H34 N4 O Pd
• SMILES: [Pd]1(C(=C(c2c(CC(=O)N)cccc2)c2ccccc2)c2ccccc2)([N](C)(C)CC[N]1(C)C)C#N
• Title of publication: Sequential Insertion of Alkynes and CO or Isocyanides into the Pd‒C Bond of Cyclopalladated Phenylacetamides. Synthesis of Eight-Membered Palladacycles, Benzo[d]azocine-2,4(1H,3H)-diones, and Highly Functionalized Acrylonitrile and Acrylamide Derivatives
• Authors of publication: Frutos-Pedreño, Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3361
• a: 8.3426 ± 0.0002 Å
• b: 9.746 ± 0.0003 Å
• c: 17.8648 ± 0.0004 Å
• α: 81.605 ± 0.003°
• β: 83.119 ± 0.003°
• γ: 74.056 ± 0.003°
• Cell volume: 1376.83 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0226
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No