Information card for entry 4088818

Structure parameters

• Formula: C37 H46 N2 Ni
• Calculated formula: C37 H46 N2 Ni
• SMILES: [Ni]1234(=C5N(C=CN5c5c(C(C)C)cccc5C(C)C)c5c(C(C)C)cccc5C(C)C)(C5C=CC=C5)[cH]5[cH]2[cH]4[cH]3[cH]15
• 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: 10.32832 ± 0.00018 Å
• b: 19.6066 ± 0.0003 Å
• c: 15.8877 ± 0.0003 Å
• α: 90°
• β: 98.3793 ± 0.0015°
• γ: 90°
• Cell volume: 3182.97 ± 0.1 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No