Information card for entry 4109678

Structure parameters

• Formula: C70 H33 B Cl2 F28 N2 Ni O2
• Calculated formula: C70 H33 B Cl2 F28 N2 Ni O2
• SMILES: [Ni]12(OC(=CC(=[O]1)C)C)[N](=C(C(=[N]2c1c(cccc1c1cc(cc(c1)F)F)c1cc(cc(c1)F)F)C)C)c1c(cccc1c1cc(cc(c1)F)F)c1cc(cc(c1)F)F.C(Cl)Cl.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: New Nickel(II) Diimine Complexes and the Control of Polyethylene Microstructure by Catalyst Design
• Authors of publication: Dieter Meinhard; Marcus Wegner; Georgy Kipiani; Andrew Hearley; Peter Reuter; Stefan Fischer; Othmar Marti; Bernhard Rieger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9182 - 9191
• a: 13.518 ± 0.003 Å
• b: 14.663 ± 0.003 Å
• c: 16.499 ± 0.003 Å
• α: 92.87 ± 0.03°
• β: 90.92 ± 0.03°
• γ: 94.06 ± 0.03°
• Cell volume: 3257.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No