Information card for entry 4070432

Structure parameters

• Chemical name: (η^2^-Toluene)-(N,N'-bis(2,6-di-isopropylphenyl)-2,2,6,6-tetramethyl heptan-3,5-di-iminato-N,N')-nickel(I)
• Formula: C42 H61 N2 Ni
• Calculated formula: C42 H61 N2 Ni
• SMILES: [CH]12=[CH](C=CC(=C1)C)[Ni]12N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: β-Diketiminato Nickel(I) Complexes with Very Weak Ligation Allowing for H2and N2Activation
• Authors of publication: Pfirrmann, Stefan; Yao, Shenglai; Ziemer, Burkhard; Stösser, Reinhard; Driess, Matthias; Limberg, Christian
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 6855
• a: 9.912 ± 0.0004 Å
• b: 16.9945 ± 0.0005 Å
• c: 22.2217 ± 0.0009 Å
• α: 90°
• β: 96.818 ± 0.003°
• γ: 90°
• Cell volume: 3716.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0804
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No