Information card for entry 1512398

Structure parameters

• Formula: C33 H33 N5 O3 Pd S
• Calculated formula: C33 H33 N5 O3 Pd S
• SMILES: [Pd]1([CH]2=[CH]1C(=O)OC2=O)(=C1N(C=CN1CSc1ccccc1)C)=C1N(C=CN1Cc1ncccc1)c1c(cc(cc1C)C)C
• Title of publication: The interaction between heteroditopic pyridine-nitrogen NHC with novel sulfur NHC ligands in palladium(0) derivatives: Synthesis and structural characterization of a bis-carbene palladium(0) olefin complex and formation in solution of an alkene-alkyne mixed intermediate as a consequence of the ligands hemilability
• Authors of publication: Luciano Canovesea; Fabiano Visentina; Carlo Levia; Claudio Santoa; Valerio Bertolasib
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 390
• Pages of publication: 105 - 118
• a: 10.9295 ± 0.0002 Å
• b: 19.2442 ± 0.0004 Å
• c: 14.7325 ± 0.0004 Å
• α: 90°
• β: 97.3533 ± 0.0008°
• γ: 90°
• Cell volume: 3073.19 ± 0.12 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No