Information card for entry 4068971

Structure parameters

• Formula: C40 H61 N6 Ni O7
• Calculated formula: C40 H60 N6 Ni O7
• SMILES: [Ni]1(=C2N(C=CN2CC(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)C)(O)N(C(=O)CN2C=1N(C=C2)C(C)C)c1c(C(C)C)cccc1C(C)C.O.O.O.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: 10.4293 ± 0.0003 Å
• b: 21.3739 ± 0.0006 Å
• c: 19.8728 ± 0.0007 Å
• α: 90°
• β: 95.661 ± 0.003°
• γ: 90°
• Cell volume: 4408.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No