Information card for entry 4085742

Structure parameters

• Formula: C14 H20 N2 O4 S
• Calculated formula: C14 H20 N2 O4 S
• SMILES: S(=O)(=O)([O-])c1cc(ccc1n1cc[n+](c1)C)C(C)(C)C.O
• 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: 6.7439 ± 0.0016 Å
• b: 9.438 ± 0.002 Å
• c: 12.875 ± 0.004 Å
• α: 86.318 ± 0.012°
• β: 85.021 ± 0.013°
• γ: 69.372 ± 0.01°
• Cell volume: 763.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No