Information card for entry 4518983

Structure parameters

• Formula: C48 H40 N4 Ni
• Calculated formula: C48 H40 N4 Ni
• Title of publication: Ligand-Controlled Regiodivergent Catalytic Amidation of Unactivated Secondary Alkyl Bromides
• Authors of publication: Tortajada, Andreu; Menezes Correia, Jose Tiago; Serrano, Eloisa; Monleón, Alicia; Tampieri, Alberto; Day, Craig S.; Juliá-Hernández, Francisco; Martin, Ruben
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10223 - 10227
• a: 18.259 ± 0.003 Å
• b: 17.663 ± 0.002 Å
• c: 11.5624 ± 0.0013 Å
• α: 90°
• β: 104.816 ± 0.005°
• γ: 90°
• Cell volume: 3605 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.2162
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No