Information card for entry 4087183

Structure parameters

• Formula: C50 H52 B Cl2 F6 Li Ni O2 P2
• Calculated formula: C50 H52 B Cl2 F6 Li Ni O2 P2
• SMILES: [B](c1ccc2c(c1)[P](C(C)C)(C(C)C)[Ni]1([Cl][Li]([O]4CCCC4)([Cl]1)[O]1CCCC1)[P]2(c1ccccc1)c1ccccc1)(c1ccc(c(c1)F)F)(c1cc(c(cc1)F)F)c1cc(F)c(cc1)F
• Title of publication: Zwitterionic Nickel(II) Catalysts for CO‒Ethylene Alternating Copolymerization
• Authors of publication: Jia, Xiaofei; Zhang, Mengru; Li, Maohua; Pan, Fan; Ding, Kuiling; Jia, Li; Crandall, Laura A.; Engle, James T.; Ziegler, Christopher J.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1122
• a: 11.9569 ± 0.0009 Å
• b: 14.19 ± 0.0009 Å
• c: 16.1234 ± 0.0017 Å
• α: 103.526 ± 0.006°
• β: 94.288 ± 0.006°
• γ: 113.247 ± 0.004°
• Cell volume: 2400.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No