Information card for entry 4135239

Structure parameters

• Formula: C26 H31 Br N2 Ni
• Calculated formula: C26 H31 Br N2 Ni
• SMILES: Br[Ni]1(C(c2ccccc2)=C(c2ccccc2)c2ccccc2)[N](C)(CC[N]1(C)C)C
• Title of publication: Remote sp² C-H Carboxylation via Catalytic 1,4-Ni Migration with CO₂.
• Authors of publication: Börjesson, Marino; Janssen-Müller, Daniel; Sahoo, Basudev; Duan, Yaya; Wang, Xueqiang; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 38
• Pages of publication: 16234 - 16239
• a: 10.7611 ± 0.0015 Å
• b: 8.0387 ± 0.0006 Å
• c: 26.664 ± 0.003 Å
• α: 90°
• β: 92.145 ± 0.004°
• γ: 90°
• Cell volume: 2305 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No