Information card for entry 4516717

Structure parameters

• Formula: C45 H29 F4 N2 O2
• Calculated formula: C45 H29 F4 N2 O2
• 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: 29.3161 ± 0.0007 Å
• b: 8.847 ± 0.0003 Å
• c: 16.2475 ± 0.0011 Å
• α: 90°
• β: 122.222 ± 0.009°
• γ: 90°
• Cell volume: 3564.9 ± 0.5 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566.3 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No