Information card for entry 4516708

Structure parameters

• Formula: C18 H21 F3 N4 Ni O3 S
• Calculated formula: C18 H21 F3 N4 Ni O3 S
• SMILES: [Ni]12345(c6c(CCCC)[n+](nn6c6cccc[n]16)C)[cH]1[cH]2[cH]3[cH]4[cH]51.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Synthesis of Triazolylidene Nickel Complexes and Their Catalytic Application in Selective Aldehyde Hydrosilylation
• Authors of publication: Wei, Yingfei; Liu, Shi-Xia; Mueller-Bunz, Helge; Albrecht, Martin
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8192
• a: 6.9941 ± 0.00007 Å
• b: 17.4234 ± 0.0002 Å
• c: 17.1188 ± 0.0002 Å
• α: 90°
• β: 98.8919 ± 0.0009°
• γ: 90°
• Cell volume: 2061.04 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No