Information card for entry 4103145

Structure parameters

• Formula: C21 H23 N3 Ni
• Calculated formula: C21 H23 N3 Ni
• SMILES: [Ni]12345(=C6N(C=CN6CCC1C#N)c1c(cc(cc1C)C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: C-H Activation of Acetonitrile at Nickel: Ligand Flip and Conversion of N-Bound Acetonitrile into a C-Bound Cyanomethyl Ligand
• Authors of publication: Anna Magdalena Oertel; Vincent Ritleng; Michael J. Chetcuti; Luis F. Veiros
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13588 - 13589
• a: 13.7797 ± 0.0006 Å
• b: 9.5135 ± 0.0005 Å
• c: 16.2298 ± 0.0006 Å
• α: 90°
• β: 117.249 ± 0.003°
• γ: 90°
• Cell volume: 1891.5 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No