Information card for entry 4516716

Structure parameters

• Formula: C33 H22 Cl3 N4 Ni O2
• Calculated formula: C33 H22 Cl3 N4 Ni O2
• SMILES: [Ni]123(N(C(=O)c4ccccc4)c4c5[n]2cccc5ccc4)N(C(=O)c2c3cccc2)c2c3[n]1cccc3ccc2.ClC(Cl)Cl
• Title of publication: Diverting C‒H Annulation Pathways: Nickel-Catalyzed Dehydrogenative Homologation of Aromatic Amides
• Authors of publication: He, Zhiqi; Huang, Yong
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 7814
• a: 9.0058 ± 0.0001 Å
• b: 9.3091 ± 0.0001 Å
• c: 17.9195 ± 0.0012 Å
• α: 79.797 ± 0.007°
• β: 80.388 ± 0.007°
• γ: 89.868 ± 0.006°
• Cell volume: 1457.21 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No