Information card for entry 4078155

Structure parameters

• Formula: C41 H43 Cl N4 Pd
• Calculated formula: C41 H43 Cl N4 Pd
• SMILES: [Pd](C(=Nc1c(cccc1C)C)C(=C(\CC)c1c(CC#N)cccc1)\CC)(Cl)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• 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: 11.2983 ± 0.0004 Å
• b: 8.6519 ± 0.0003 Å
• c: 37.1625 ± 0.0012 Å
• α: 90°
• β: 97.241 ± 0.004°
• γ: 90°
• Cell volume: 3603.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No