Information card for entry 4109291

Structure parameters

• Formula: C53 H23 B F36 N2 Ni
• Calculated formula: C53 H23 B F36 N2 Ni
• SMILES: [Ni]12([CH2]=[CH]1C2)([N]#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[N]#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[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: 13.0417 ± 0.0017 Å
• b: 14.5598 ± 0.0019 Å
• c: 16.336 ± 0.002 Å
• α: 94.317 ± 0.002°
• β: 108.821 ± 0.002°
• γ: 104.061 ± 0.002°
• Cell volume: 2808 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No