Information card for entry 4074223

Structure parameters

• Formula: C26 H26 Cl2 N2 O8 Pd S
• Calculated formula: C26 H26 Cl2 N2 O8 Pd S
• SMILES: [Pd]12([S](c3cccc4ccc[n]1c34)Cc1ncccc1)[C](=[C]2(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC.ClCCl
• Title of publication: Role of the Ligand and of the Size and Flexibility of the Palladium−Ancillary Ligand Cycle on the Reactivity of Substituted Alkynes toward Palladium(0) Complexes Bearing Potentially Terdentate Nitrogen−Sulfur−Nitrogen or Nitrogen−Nitrogen−Nitrogen Ligands: Kinetic and Structural Study
• Authors of publication: Canovese, Luciano; Visentin, Fabiano; Chessa, Gavino; Uguagliati, Paolo; Levi, Carlo; Dolmella, Alessandro; Bandoli, Giuliano
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5355
• a: 15.923 ± 0.003 Å
• b: 8.691 ± 0.002 Å
• c: 21.598 ± 0.004 Å
• α: 90°
• β: 99.81 ± 0.03°
• γ: 90°
• Cell volume: 2945.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1776
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.575
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No