Information card for entry 4068379

Structure parameters

• Formula: C21 H19 Ni O3 P S
• Calculated formula: C21 H19 Ni O3 P S
• SMILES: [Ni]123([P](c4c(S(=O)(=O)O1)cccc4)(c1ccccc1)c1ccccc1)[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: 22.49 ± 0.014 Å
• b: 10.296 ± 0.006 Å
• c: 19.777 ± 0.012 Å
• α: 90°
• β: 122.498 ± 0.002°
• γ: 90°
• Cell volume: 3862 ± 4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No