Information card for entry 4516719

Structure parameters

• Formula: C22 H40 Cl2 N2 Ni O5
• Calculated formula: C22 H40 Cl2 N2 Ni O5
• SMILES: c12cc(cc[n]1[Ni]([OH2])([OH2])([n]1c2cc(cc1)C(C)(C)C)([OH2])[OH2])C(C)(C)C.O1CCCC1.[Cl-].[Cl-]
• Title of publication: 1,4-Dihydropyridines as Alkyl Radical Precursors: Introducing the Aldehyde Feedstock to Nickel/Photoredox Dual Catalysis.
• Authors of publication: Gutiérrez-Bonet, Álvaro; Tellis, John C.; Matsui, Jennifer K.; Vara, Brandon A.; Molander, Gary A.
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8004 - 8008
• a: 13.0843 ± 0.0009 Å
• b: 30.4 ± 0.002 Å
• c: 6.6223 ± 0.0005 Å
• α: 90°
• β: 92.47 ± 0.002°
• γ: 90°
• Cell volume: 2631.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No