Information card for entry 4085745

Structure parameters

• Formula: C32 H39 N3 O3 Pd S
• Calculated formula: C32 H39 N3 O3 Pd S
• SMILES: [Pd]12(OS(=O)(=O)c3c(N4C=1N(C=C4)Cc1c(cc(cc1C)C)C)ccc(c3)C(C)(C)C)[N](Cc1c2cccc1)(C)C
• 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: 18.955 ± 0.0016 Å
• b: 14.3972 ± 0.0008 Å
• c: 22.61 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6170.2 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No