Information card for entry 4130079

Structure parameters

• Formula: C16 H18 N2 Ni O2
• Calculated formula: C16 H18 N2 Ni O2
• SMILES: [Ni]12(OC(=CC(=[O]1)C)C)n1c(cc(c1c1cccc[n]21)C)C
• 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: 17.2307 ± 0.001 Å
• b: 12.1517 ± 0.0006 Å
• c: 14.5044 ± 0.0008 Å
• α: 90°
• β: 104.451 ± 0.001°
• γ: 90°
• Cell volume: 2940.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No