Information card for entry 4070180

Structure parameters

• Formula: C45 H44 Cl3 I N4 Ni P2
• Calculated formula: C45 H44 Cl3 I N4 Ni P2
• SMILES: [Ni]12([N](=P(CP(=[N]1c1ccc(cc1)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c(N3C=2N(C=C3)C(C)C)cccc1)Cl.[I-].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: 12.381 ± 0.0013 Å
• b: 26.181 ± 0.002 Å
• c: 13.6229 ± 0.0015 Å
• α: 90°
• β: 94.849 ± 0.001°
• γ: 90°
• Cell volume: 4400 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No