Information card for entry 4068974

Structure parameters

• Formula: C42 H43 N7 Ni O2
• Calculated formula: C42 H43 N7 Ni O2
• SMILES: [Ni]12(OC(=N\c3c(C)cccc3C)/CN3C=2N(C=C3)Cc2ccccc2)N(C(=O)CN2C=1N(C=C2)Cc1ccccc1)c1c(C)cccc1C.CC#N
• Title of publication: Rare [(NHC)2Ni-OH]-Type Terminal Nickel Hydroxo and [(NHC)2Ni]-Type Complexes ofN/O-Functionalized N-Heterocyclic Carbenes as Precatalysts for Highly Desirable Base-Free Michael Reactions in Air at Ambient Temperature
• Authors of publication: Samantaray, Manoja K.; Shaikh, Mobin M.; Ghosh, Prasenjit
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2267
• a: 10.6399 ± 0.0002 Å
• b: 25.3622 ± 0.0008 Å
• c: 13.8146 ± 0.0004 Å
• α: 90°
• β: 92.123 ± 0.002°
• γ: 90°
• Cell volume: 3725.33 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No