Information card for entry 4068973

Structure parameters

• Formula: C94 H107 N15 Ni2 O7
• Calculated formula: C94 H107 N15 Ni2 O7
• SMILES: [Ni]12(O/C(=N\c3c(CC)cccc3CC)CN3C=2N(C=C3)Cc2ccccc2)N(C(=O)CN2C=1N(C=C2)Cc1ccccc1)c1c(CC)cccc1CC.CC#N.CC#N.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: 11.7448 ± 0.0004 Å
• b: 19.8621 ± 0.0004 Å
• c: 20.7451 ± 0.0005 Å
• α: 85.025 ± 0.002°
• β: 78.82 ± 0.002°
• γ: 81.708 ± 0.002°
• Cell volume: 4689.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2476
• 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