Information card for entry 7112496

Structure parameters

• Formula: C32 H34 N2 Ni
• Calculated formula: C32 H34 N2 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)c1ccccc1
• Title of publication: From acetone metalation to the catalytic alpha-arylation of acyclic ketones with NHC-nickel(II) complexes
• Authors of publication: Mickael Henrion; Michael J. Chetcuti; Vincent Ritleng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4624
• a: 21.3657 ± 0.0016 Å
• b: 8.2297 ± 0.0007 Å
• c: 15.7213 ± 0.0012 Å
• α: 90°
• β: 104.982 ± 0.002°
• γ: 90°
• Cell volume: 2670.4 ± 0.4 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: 0.09
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No