Information card for entry 4085743

Structure parameters

• Formula: C31 H31 Cl2 N3 O3 Pd S
• Calculated formula: C31 H31 Cl2 N3 O3 Pd S
• SMILES: [Pd]12(OS(=O)(=O)c3c(N4C=1N(C=C4)Cc1ccccc1)ccc(c3)C(C)(C)C)[n]1c3c(C2)cccc3ccc1.ClCCl
• Title of publication: Synthesis, Structures, and Norbornene Polymerization Behavior of N-Heterocyclic Carbene-Sulfonate-Ligated Palladacycles
• Authors of publication: Li, Minliang; Song, Haibin; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1969
• a: 14.978 ± 0.0014 Å
• b: 11.165 ± 0.0012 Å
• c: 17.977 ± 0.002 Å
• α: 90°
• β: 98.494 ± 0.005°
• γ: 90°
• Cell volume: 2973.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No