Information card for entry 4118609

Structure parameters

• Formula: C58 H78 N6 Ni2
• Calculated formula: C58 H78 N6 Ni2
• SMILES: N1(C=CN(C1=[Ni]123C(=[N]1[Ni]13(C(=[N]21)C)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: The Discovery of [Ni(NHC)RCN]2 Species and Their Role as Cycloaddition Catalysts for the Formation of Pyridines
• Authors of publication: Ryan M. Stolley; Hung A. Duong; David R. Thomas; Janis Louie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15154 - 15162
• a: 14.3602 ± 0.0003 Å
• b: 12.081 ± 0.0002 Å
• c: 15.8793 ± 0.0003 Å
• α: 90°
• β: 100.891 ± 0.0009°
• γ: 90°
• Cell volume: 2705.21 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No