Information card for entry 4087397

Structure parameters

• Formula: C21 H30 F3 N2 O2 P S
• Calculated formula: C21 H30 F3 N2 O2 P S
• SMILES: S(=O)([O-])(=NP(c1ccccc1C)c1ccccc1C)C(F)(F)F.[NH+](CC)(CC)CC
• Title of publication: Self-Assembled Organometallic Nickel Complexes as Catalysts for Selective Dimerization of Ethylene into 1-Butene
• Authors of publication: Boulens, Pierre; Pellier, Emmanuel; Jeanneau, Erwann; Reek, Joost N. H.; Olivier-Bourbigou, Hélène; Breuil, Pierre-Alain R.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1139
• a: 8.854 ± 0.001 Å
• b: 14.84 ± 0.002 Å
• c: 18.005 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2365.7 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9875
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No