Information card for entry 4127886

Structure parameters

• Formula: C24 H17 F3 N3 Ni O3
• Calculated formula: C24 H17 F3 N3 Ni O3
• SMILES: [Ni]12(OC(=O)C(F)(F)F)([n]3cccc4cccc(N1C(=O)c1ccccc21)c34)[n]1ccc(cc1)C
• Title of publication: Catalytically Relevant Intermediates in the Ni-Catalyzed C(sp²)-H and C(sp³)-H Functionalization of Aminoquinoline Substrates.
• Authors of publication: Roy, Pronay; Bour, James R.; Kampf, Jeff W.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17382 - 17387
• a: 8.4096 ± 0.0003 Å
• b: 11.3752 ± 0.0004 Å
• c: 11.9729 ± 0.0004 Å
• α: 95.466 ± 0.003°
• β: 107.282 ± 0.003°
• γ: 92.626 ± 0.003°
• Cell volume: 1085.34 ± 0.07 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No