Information card for entry 4064992

Structure parameters

• Formula: C29 H37 N3 O3 Pd S
• Calculated formula: C29 H37 N3 O3 Pd S
• SMILES: c12ccccc1N1CCN(C1=[Pd](C)([n]1c(cccc1C)C)OS2(=O)=O)c1c(cccc1C(C)C)C(C)C
• 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: 13.07 ± 0.005 Å
• b: 14.75 ± 0.006 Å
• c: 16.715 ± 0.006 Å
• α: 108.524 ± 0.007°
• β: 96.16 ± 0.008°
• γ: 90.142 ± 0.008°
• Cell volume: 3035 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No