Information card for entry 4088817

Structure parameters

• Formula: C41 H46 N4 Ni S2
• Calculated formula: C41 H46 N4 Ni S2
• SMILES: [Ni]12(SC(=N\c3ccccc3)/N(c3ccccc3)C2=[S]1)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
• 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: 21.2844 ± 0.0003 Å
• b: 12.13298 ± 0.00017 Å
• c: 29.3618 ± 0.0003 Å
• α: 90°
• β: 92.0206 ± 0.0012°
• γ: 90°
• Cell volume: 7577.77 ± 0.17 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No