Information card for entry 4067269

Structure parameters

• Common name: IPrNi(Cp)OTf
• Formula: C33 H41 F3 N2 Ni O3 S
• Calculated formula: C33 H41 F3 N2 Ni O3 S
• SMILES: [Ni]1234(OS(=O)(=O)C(F)(F)F)(=C5N(c6c(cccc6C(C)C)C(C)C)C=CN5c5c(cccc5C(C)C)C(C)C)[cH]5[cH]2[cH]3[cH]1[cH]45
• Title of publication: Three-Coordinate N-Heterocyclic Carbene Nickel Nitrosyl Complexes
• Authors of publication: Varonka, Matthew S.; Warren, Timothy H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 717
• a: 10.1295 ± 0.0009 Å
• b: 12.242 ± 0.0011 Å
• c: 13.4105 ± 0.0012 Å
• α: 88.666 ± 0.001°
• β: 80.44 ± 0.001°
• γ: 84.812 ± 0.001°
• Cell volume: 1633.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No