Information card for entry 4064997

Structure parameters

• Formula: C39 H58 Cl3 N5 O3 Pd S
• Calculated formula: C38.847 H57.94 Cl3.094 N5 O3 Pd S
• SMILES: C(#[N]C(C)(C)C)[Pd](=C1N(c2ccccc2S(=O)(=O)[O-])CCN1c1c(cccc1C(C)C)C(C)C)(C#[N]C(C)(C)C)/C(=N\C(C)(C)C)C.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: 11.494 ± 0.003 Å
• b: 12.106 ± 0.003 Å
• c: 20.721 ± 0.005 Å
• α: 91.372 ± 0.004°
• β: 105.907 ± 0.004°
• γ: 93.456 ± 0.004°
• Cell volume: 2765.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No