Information card for entry 7110590

Structure parameters

• Formula: C116 H34 B4 Cl4 F60 N4 Ni
• Calculated formula: C116 H34 B4 Cl4 F60 N4 Ni
• SMILES: [B]([N]#C[Ni](C#[N][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)(C#[N][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)C#[N][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(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(c(c(c1F)F)F)F.[C+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[C+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: New weakly coordinating counter anions for high activity polymerisation catalysts: [(C6F5)3B‒CN‒B(C6F5)3]− and [Ni{CNB(C6F5)3}4]2−
• Authors of publication: Lancaster, Simon J.; Walker, Dennis A.; Thornton-Pett, Mark; Bochmann, Manfred
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 1533
• a: 12.034 ± 0.0001 Å
• b: 14.6297 ± 0.0001 Å
• c: 31.8468 ± 0.0003 Å
• α: 90°
• β: 100.692 ± 0.0006°
• γ: 90°
• Cell volume: 5509.41 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No