Information card for entry 4130081

Structure parameters

• Formula: C39 H41 N3 Ni
• Calculated formula: C39 H41 N3 Ni
• SMILES: [Ni]1(n2c(c(cc2c2ccccc2)c2ccccc2)c2cccc[n]12)([n]1c(cc(cc1)C)C)c1ccccc1.CCCCC
• Title of publication: Bimetallic C-C Bond-Forming Reductive Elimination from Nickel.
• Authors of publication: Xu, Hongwei; Diccianni, Justin B.; Katigbak, Joseph; Hu, Chunhua; Zhang, Yingkai; Diao, Tianning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 14
• Pages of publication: 4779 - 4786
• a: 17.304 ± 0.002 Å
• b: 11.1832 ± 0.0015 Å
• c: 18.209 ± 0.003 Å
• α: 90°
• β: 114.263 ± 0.002°
• γ: 90°
• Cell volume: 3212.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0941
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No