Information card for entry 4515255

Structure parameters

• Formula: C45 H31 Cl3 N2 Ni O
• Calculated formula: C45 H31 Cl3 N2 Ni O
• Title of publication: Chemodivergent Nickel(0)-Catalyzed Arene C‒F Activation with Alkynes: Unprecedented C‒F/C‒H Double Insertion
• Authors of publication: Capdevila, Lorena; Meyer, Tjark H.; Roldán-Gómez, Steven; Luis, Josep M.; Ackermann, Lutz; Ribas, Xavi
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11074
• a: 15.6 ± 0.011 Å
• b: 15.771 ± 0.011 Å
• c: 16.342 ± 0.01 Å
• α: 90°
• β: 99.93 ± 0.03°
• γ: 90°
• Cell volume: 3960 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0744
• 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: Yes
• Has Fobs: No