Information card for entry 4087399

Structure parameters

• Formula: C30 H45 F3 N2 Ni O2 P2 S
• Calculated formula: C30 H45 F3 N2 Ni O2 P2 S
• SMILES: [Ni]12([P](NC(C)C)(c3ccccc3)c3ccccc3)(P(=NS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C)[CH]3=[CH]1C2CCCCC3
• 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: 10.1525 ± 0.0005 Å
• b: 15.9444 ± 0.0007 Å
• c: 10.9061 ± 0.0005 Å
• α: 90°
• β: 110.67 ± 0.005°
• γ: 90°
• Cell volume: 1651.79 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9904
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No