Information card for entry 4080553

Structure parameters

• Formula: C29 H27 Cl3 F6 N6 Ni O2
• Calculated formula: C29 H27 Cl3 F6 N6 Ni O2
• SMILES: C(C1=NN2C=CN(C2=[Ni]2(=C3N(C=CN3c3c(cc(cc3C)C)C)N=C(C(F)(F)F)O2)O1)c1c(cc(cc1C)C)C)(F)(F)F.C(Cl)(Cl)Cl
• Title of publication: N-Acyliminoimidazolium Ylides as Precursors to AnionicN-Heterocyclic Carbene Ligands: Control of Topology and Reactivity
• Authors of publication: Guernon, Hannah; Legault, Claude Y.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1988
• a: 10.2696 ± 0.0002 Å
• b: 21.474 ± 0.0005 Å
• c: 14.6214 ± 0.0003 Å
• α: 90°
• β: 91.157 ± 0.002°
• γ: 90°
• Cell volume: 3223.79 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No