Information card for entry 7044018

Structure parameters

• Formula: C68 H86 Br4 N4 Ni
• Calculated formula: C68 H86 Br4 N4 Ni
• SMILES: c1(n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)C.Br[Ni](Br)([Br-])[Br-].c1(n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)C
• Title of publication: Nickel-Catalysed Direct C2-Arylation of N-Heterocyclic Carbene
• Authors of publication: Ghadwal, Rajendra S.; Ho, Nga Kim; Neumann, Beate; Stammler, Georg; Menezes da Silva, Vitor Hugo; Watanabe, Daniel; Braga, Ataualpa A. C.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 22.2529 ± 0.0004 Å
• b: 17.8637 ± 0.0004 Å
• c: 18.7897 ± 0.0003 Å
• α: 90°
• β: 103.208 ± 0.0018°
• γ: 90°
• Cell volume: 7271.7 ± 0.2 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No