Information card for entry 1502784

Structure parameters

• Formula: C78 H57 B Cl2 F20 N2 Ni O2
• Calculated formula: C78 H57 B Cl2 F20 N2 Ni O2
• SMILES: [Ni]12(OC(=CC(=[O]1)C)C)[N](=C(C(=[N]2c1cc(ccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C)C)c1c(ccc(c1)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl
• Title of publication: Gas Phase Polymerization of Ethylene with Supported α-Diimine Nickel(II) Catalysts
• Authors of publication: Wegner, Marcus M.; Ott, Anna K.; Rieger, Bernhard
• Journal of publication: Macromolecules
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3624
• a: 14.532 ± 0.003 Å
• b: 16.824 ± 0.003 Å
• c: 17.536 ± 0.004 Å
• α: 64.33 ± 0.03°
• β: 89.93 ± 0.03°
• γ: 71.81 ± 0.03°
• Cell volume: 3625.8 ± 1.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No