Information card for entry 4066385

Structure parameters

• Formula: C43 H37 Cl F3 N Ni O3 P2 S
• Calculated formula: C43 H37 Cl F3 N Ni O3 P2 S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].c1(c[n+](ccc1)C)[Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical Evaluation of the Bonding in and Reactivity of Selected Normal and Abnormal Complexes of Nickel(II) and Palladium(II)
• Authors of publication: Stander-Grobler, Elzet; Schuster, Oliver; Heydenrych, Greta; Cronje, Stephanie; Tosh, Evangeline; Albrecht, Martin; Frenking, Gernot; Raubenheimer, Helgard G.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5821
• a: 14.6778 ± 0.0018 Å
• b: 18.491 ± 0.002 Å
• c: 18.317 ± 0.002 Å
• α: 90°
• β: 109.068 ± 0.002°
• γ: 90°
• Cell volume: 4698.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No