Information card for entry 4070181

Structure parameters

• Formula: C58 H49 Cl3 N6 Ni P2
• Calculated formula: C58 H49 Cl3 N6 Ni P2
• SMILES: [Ni]123=C4N(C=CN4Cc4ccccc4)c4c([N]1=P(C=P(N2c1c(N2C=3N(C=C2)Cc2ccccc2)cccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cccc4.[Cl-].ClCCl
• Title of publication: N-Heterocyclic Carbene-Based Nickel Complexes: Synthesis and Catalysis in Cross-Couplings of Aryl Chlorides with ArMX (M = Mg or Zn)
• Authors of publication: Zhang, Cheng; Wang, Zhong-Xia
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 6507
• a: 10.9219 ± 0.0009 Å
• b: 13.4711 ± 0.0014 Å
• c: 18.6384 ± 0.0019 Å
• α: 85.115 ± 0.001°
• β: 86.029 ± 0.001°
• γ: 86.912 ± 0.002°
• Cell volume: 2722.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.192
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No