Information card for entry 7128850

Structure parameters

• Formula: C37 H50 Cl4 F6 N6 Ni O4 S2
• Calculated formula: C37 H50 Cl4 F6 N6 Ni O4 S2
• SMILES: [Ni](=C1N(C=CN1c1c(cc(cc1C)C)C)C[C@H](C(C)C)NS(=O)(=O)C(F)(F)F)(=C1N(c2c(cc(cc2C)C)C)C=CN1C[C@H](C(C)C)NS(=O)(=O)C(F)(F)F)(Cl)Cl.ClCCl
• Title of publication: Hydrosilylative reduction of primary amides to primary amines catalyzed by a terminal [Ni-OH] complex.
• Authors of publication: Pandey, Pragati; Bera, Jitendra K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9204 - 9207
• a: 11.504 ± 0.005 Å
• b: 15.705 ± 0.006 Å
• c: 13.626 ± 0.005 Å
• α: 90°
• β: 101.704 ± 0.007°
• γ: 90°
• Cell volume: 2410.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No