Information card for entry 4127885

Structure parameters

• Formula: C22 H17 N3 Ni O
• Calculated formula: C22 H17 N3 Ni O
• SMILES: O=C1N2[Ni]([n]3cccc4cccc2c34)([n]2ccc(cc2)C)c2c1cccc2
• 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: 10.3683 ± 0.0001 Å
• b: 9.1163 ± 0.0001 Å
• c: 19.1021 ± 0.0002 Å
• α: 90°
• β: 90.706 ± 0.001°
• γ: 90°
• Cell volume: 1805.4 ± 0.03 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No