Information card for entry 4064990

Structure parameters

• Formula: C42 H47 Cl4 N2 O3 P Pd S
• Calculated formula: C42 H47 Cl4 N2 O3 P Pd S
• SMILES: C[Pd]1(=C2N(c3c(cccc3)S(=O)(=O)O1)CCN2c1c(cccc1C(C)C)C(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis,cis/transIsomerization, and Reactivity of Palladium Alkyl Complexes That Contain a Chelating N-Heterocyclic-Carbene Sulfonate Ligand
• Authors of publication: Zhou, Xiaoyuan; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4632
• a: 8.7516 ± 0.0014 Å
• b: 12.202 ± 0.002 Å
• c: 20.204 ± 0.003 Å
• α: 90.471 ± 0.003°
• β: 97.522 ± 0.003°
• γ: 101.425 ± 0.003°
• Cell volume: 2095.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No