Information card for entry 4518597

Structure parameters

• Formula: C24 H19 N3 Ni O2
• Calculated formula: C24 H19 N3 Ni O2
• SMILES: [Ni]12(N(C(=O)c3c2cccc3)c2ccc(OC)cc2)[n]2ccccc2c2[n]1cccc2
• Title of publication: Nickel-Catalyzed Cross-Electrophile Coupling between C(sp2)‒F and C(sp2)‒Cl Bonds by the Reaction of ortho-Fluoro-Aromatic Amides with Aryl Chlorides
• Authors of publication: Nohira, Itsuki; Chatani, Naoto
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 4644 - 4649
• a: 8.8213 ± 0.0004 Å
• b: 10.1609 ± 0.0004 Å
• c: 11.288 ± 0.0004 Å
• α: 104.489 ± 0.003°
• β: 103.879 ± 0.004°
• γ: 91.518 ± 0.003°
• Cell volume: 946.96 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No