Information card for entry 4070435

Structure parameters

• Chemical name: Bis((N,N'-bis(2,6-di-ethyl)pentan-2,4-di-iminato-N,N')-nickel(I))
• Formula: C50 H66 N4 Ni2
• Calculated formula: C50 H66 N4 Ni2
• SMILES: CC1=CC(=[N]2[Ni]34(N1c1c(cccc1CC)CC)[cH]1c(c(N5[Ni]67([N](=C(C)C=C5C)c5c(cccc5CC)CC)[cH]5c(c2c([cH]7[cH]65)CC)CC)c([cH]4[cH]31)CC)CC)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: 12.7024 ± 0.0006 Å
• b: 11.4667 ± 0.0009 Å
• c: 14.9625 ± 0.0007 Å
• α: 90°
• β: 95.264 ± 0.005°
• γ: 90°
• Cell volume: 2170.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1855
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No