Information card for entry 4123817

Structure parameters

• Formula: C35 H37 F5 N2 Ni
• Calculated formula: C35 H37 F5 N2 Ni
• SMILES: [CH]12=[CH]3CCCCCC1[Ni]23(c1c(c(c(c(c1F)F)F)F)F)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Highly Active Nickel Catalysts for C-H Functionalization Identified through Analysis of Off-Cycle Intermediates.
• Authors of publication: Nett, Alex J.; Zhao, Wanxiang; Zimmerman, Paul M.; Montgomery, John
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7636 - 7639
• a: 8.0146 ± 0.0001 Å
• b: 16.3445 ± 0.0003 Å
• c: 23.5016 ± 0.0017 Å
• α: 90°
• β: 93.394 ± 0.007°
• γ: 90°
• Cell volume: 3073.2 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.1068
• Residual factor for significantly intense reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.2497
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No