Information card for entry 1515419

Structure parameters

• Formula: C88 H84 B Cl F24 N4 Ni2 O2
• Calculated formula: C88 H84 B Cl F24 N4 Ni2 O2
• SMILES: [Ni]1([Ni]([Cl]1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C#[O])(=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)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: Synthesis and carbene-transfer reactivity of dimeric nickel carbene cations supported by N-heterocyclic carbene ligands
• Authors of publication: Laskowski, Carl A.; Hillhouse, Gregory L.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 321
• a: 12.531 ± 0.0011 Å
• b: 17.5339 ± 0.0015 Å
• c: 21.5138 ± 0.0018 Å
• α: 106.672 ± 0.001°
• β: 104.999 ± 0.002°
• γ: 91.05 ± 0.002°
• Cell volume: 4352 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No