Information card for entry 4068972

Structure parameters

• Formula: C50 H63 N7 Ni O4
• Calculated formula: C50 H63 N7 Ni O4
• SMILES: [Ni]1(O)(N(C(=O)CN2C=1N(C=C2)Cc1ccccc1)c1c(C(C)C)cccc1C(C)C)=C1N(C=CN1CC(=O)Nc1c(C(C)C)cccc1C(C)C)Cc1ccccc1.CC#N.O
• 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: 11.0293 ± 0.001 Å
• b: 23.097 ± 0.003 Å
• c: 18.6779 ± 0.0007 Å
• α: 90°
• β: 95.022 ± 0.004°
• γ: 90°
• Cell volume: 4739.8 ± 0.8 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: 0.0554
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No