Information card for entry 4068380

Structure parameters

• Formula: C23 H23 Ni O5 P S
• Calculated formula: C23 H23 Ni O5 P S
• SMILES: [Ni]123([P](c4c(S(=O)(=O)O1)cccc4)(c1ccccc1OC)c1ccccc1OC)[CH2]=[CH]2C3
• Title of publication: Synthesis of Allylnickel Complexes with Phosphine Sulfonate Ligands and Their Application for Olefin Polymerization without Activators
• Authors of publication: Noda, Shusuke; Kochi, Takuya; Nozaki, Kyoko
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 656
• a: 10.948 ± 0.004 Å
• b: 16.927 ± 0.006 Å
• c: 11.749 ± 0.005 Å
• α: 90°
• β: 94.9999 ± 0.0016°
• γ: 90°
• Cell volume: 2169 ± 1.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No