Information card for entry 4067272

Structure parameters

• Common name: {[IPr][IPr']Ni(NO)}BArF4+Et2O
• Formula: C90 H94 B F24 N5 Ni O2
• Calculated formula: C90 H94 B F24 N5 Ni O2
• SMILES: [Ni](N=O)(=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)c1n(c2c(C(C)C)cccc2C(C)C)c[n+](c1)c1c(C(C)C)cccc1C(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)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.O(CC)CC
• 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: 12.942 ± 0.003 Å
• b: 18.441 ± 0.004 Å
• c: 19.515 ± 0.004 Å
• α: 99.589 ± 0.003°
• β: 99.181 ± 0.003°
• γ: 92.918 ± 0.003°
• Cell volume: 4519.2 ± 1.7 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: 0.1104
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No