Information card for entry 4088819

Structure parameters

• Formula: C42 H49 N3 Ni O
• Calculated formula: C42 H49 N3 Ni O
• Title of publication: Reaction of Phenyl Iso(thio)cyanate with N-Heterocyclic Carbene-Supported Nickel Complexes: Formation of Nickelacycles
• Authors of publication: Pelties, Stefan; Wolf, Robert
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2722
• a: 10.3147 ± 0.0002 Å
• b: 18.7357 ± 0.0005 Å
• c: 19.4834 ± 0.0006 Å
• α: 84.582 ± 0.002°
• β: 82.009 ± 0.002°
• γ: 89.362 ± 0.0018°
• Cell volume: 3712 ± 0.17 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No