Information card for entry 4067268

Structure parameters

• Common name: IPrNi(SCPh3)NO
• Formula: C46 H51 N3 Ni O S
• Calculated formula: C46 H51 N3 Ni O S
• SMILES: [Ni](SC(c1ccccc1)(c1ccccc1)c1ccccc1)(N=O)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C
• 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: 10.6615 ± 0.0005 Å
• b: 11.1114 ± 0.0006 Å
• c: 19.6342 ± 0.001 Å
• α: 74.888 ± 0.001°
• β: 82.88 ± 0.001°
• γ: 64.523 ± 0.001°
• Cell volume: 2026.97 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No