Information card for entry 4514751

Structure parameters

• Formula: C51 H58 F2 N Ni O2 P
• Calculated formula: C51 H58 F2 N Ni O2 P
• SMILES: c12O[Ni]([N](=Cc2cccc1C(C)(C)C)c1c(cccc1C(C)C)C(C)C)(c1cc(cc(c1)F)F)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CCOCC
• Title of publication: Incorporation of Radicals during Ni(II)-Catalyzed Ethylene Insertion Polymerization
• Authors of publication: Stadler, Sonja M.; Göttker-Schnetmann, Inigo; Mecking, Stefan
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 2760
• a: 16.868 ± 0.001 Å
• b: 20.0011 ± 0.0013 Å
• c: 26.7439 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9022.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1466
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No