Information card for entry 4103146

Structure parameters

• Formula: C28 H31 N3 Ni
• Calculated formula: C28 H31 N3 Ni
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)CC#N
• 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: 14.0902 ± 0.0004 Å
• b: 11.4279 ± 0.0005 Å
• c: 16.0073 ± 0.0006 Å
• α: 90°
• β: 110.029 ± 0.002°
• γ: 90°
• Cell volume: 2421.63 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No