Information card for entry 4109292

Structure parameters

• Formula: C47 H35 B F24 Ni
• Calculated formula: C47 H35 B F24 Ni
• SMILES: [Ni]12345678[CH2]=[CH]1CC[CH]2=[CH]3CC[CH]8=[CH]4CC[CH]5=[CH]6C7.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: The Mechanism of Polymerization of Butadiene by "Ligand-Free" Nickel(II) Complexes
• Authors of publication: Abby R. O'Connor; Peter S. White; Maurice Brookhart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4142 - 4143
• a: 17.6927 ± 0.0006 Å
• b: 19.4801 ± 0.0006 Å
• c: 26.9426 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9285.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2564
• Weighted residual factors for all reflections included in the refinement: 0.2744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No