Information card for entry 4070179

Structure parameters

• Formula: C29 H27 Cl3 I N4 Ni P
• Calculated formula: C29 H27 Cl3 I N4 Ni P
• SMILES: [Ni]12([N](=P(Cc3[n]1cccc3)(c1ccccc1)c1ccccc1)c1c(N3C=2N(C=C3)C)cccc1)Cl.ClCCl.[I-]
• 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: 9.5869 ± 0.0011 Å
• b: 11.6071 ± 0.0013 Å
• c: 15.2018 ± 0.0016 Å
• α: 109.846 ± 0.002°
• β: 102.012 ± 0.002°
• γ: 91.264 ± 0.001°
• Cell volume: 1548.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No