Information card for entry 4067267

Structure parameters

• Common name: IPrNi(OTf)NO
• Formula: C28 H36 F3 N3 Ni O4 S
• Calculated formula: C28 H36 F3 N3 Ni O4 S
• SMILES: [Ni](=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)(N=O)OS(=O)(=O)C(F)(F)F
• 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: 9.0451 ± 0.0004 Å
• b: 9.9916 ± 0.0005 Å
• c: 18.6756 ± 0.0009 Å
• α: 80.53 ± 0.001°
• β: 80.528 ± 0.001°
• γ: 68.562 ± 0.001°
• Cell volume: 1539.57 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No