Information card for entry 1546988

Structure parameters

• Formula: C80 H70 Br2 F6 N2 Ni O2
• Calculated formula: C80 H70 Br2 F6 N2 Ni O2
• SMILES: Br[Ni]1(Br)[N](c2c(cc(c3c4Oc5c(c6ccc(cc6)C(F)(F)F)cccc5C(c4ccc3)(C)C)cc2C(C)C)C(C)C)=C2C(c3c4c2cccc4ccc3)=[N]1c1c(cc(c2c3Oc4c(C(c3ccc2)(C)C)cccc4c2ccc(C(F)(F)F)cc2)cc1C(C)C)C(C)C
• Title of publication: Direct Synthesis of Thermoplastic Polyolefin Elastomers from Nickel-Catalyzed Ethylene Polymerization
• Authors of publication: Lian, Kunbo; Zhu, Yun; Li, Weimin; Dai, Shengyu; Chen, Changle
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 16
• Pages of publication: 6074
• a: 10.868 ± 0.005 Å
• b: 18.047 ± 0.005 Å
• c: 18.198 ± 0.005 Å
• α: 80.511 ± 0.005°
• β: 84.82 ± 0.005°
• γ: 80.357 ± 0.005°
• Cell volume: 3463 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2361
• Weighted residual factors for all reflections included in the refinement: 0.2382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No