Information card for entry 4069818

Structure parameters

• Formula: C35 H39 N2 O3 P Pd S
• Calculated formula: C35 H39 N2 O3 P Pd S
• SMILES: [Pd]1(C)(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)CS(=O)(=O)O1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of N-Heterocyclic Carbene-Sulfonate Palladium Complexes
• Authors of publication: Nagai, Yusuke; Kochi, Takuya; Nozaki, Kyoko
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6131
• a: 13.572 ± 0.004 Å
• b: 17.701 ± 0.004 Å
• c: 14.87 ± 0.005 Å
• α: 90 ± 0.003°
• β: 110.706 ± 0.004°
• γ: 90 ± 0.003°
• Cell volume: 3341.6 ± 1.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No