Information card for entry 4127888

Structure parameters

• Formula: C21 H21 F3 N3 Ni O4 S
• Calculated formula: C21 H21 F3 N3 Ni O4 S
• SMILES: S(=O)(=O)(O[Ni]12([n]3cccc4cccc(N1C(=O)C(C2)(C)C)c34)[n]1ccc(cc1)C)C(F)(F)F
• 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: 9.5689 ± 0.0002 Å
• b: 17.9404 ± 0.0003 Å
• c: 13.1615 ± 0.0003 Å
• α: 90°
• β: 101.756 ± 0.002°
• γ: 90°
• Cell volume: 2212.04 ± 0.08 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No