Information card for entry 4130338

Structure parameters

• Formula: C25 H37 Br2 N3 Ni
• Calculated formula: C25 H37 Br2 N3 Ni
• SMILES: Br[Ni]12(Br)[n]3c4C[N]1(Cc1cc(ccc1)C[N]2(Cc3ccc4)CC(C)(C)C)CC(C)(C)C
• Title of publication: Aromatic Cyanoalkylation through Double C-H Activation Mediated by Ni(III).
• Authors of publication: Zhou, Wen; Zheng, Shuai; Schultz, Jason W.; Rath, Nigam P.; Mirica, Liviu M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 18
• Pages of publication: 5777 - 5780
• a: 14.2268 ± 0.0006 Å
• b: 14.176 ± 0.0006 Å
• c: 14.358 ± 0.0006 Å
• α: 90°
• β: 118.951 ± 0.002°
• γ: 90°
• Cell volume: 2533.84 ± 0.19 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: 0.0557
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No