Information card for entry 4084100

Structure parameters

• Formula: C31 H39 B F4 N6 Ni
• Calculated formula: C31 H39 B F4 N6 Ni
• SMILES: [Ni]1234(c5c(c6ccccc6)[n+](nn5CCCC)C)(c5c(c6ccccc6)[n+](nn5CCCC)C)[cH]5[cH]1[cH]2[cH]3[cH]45.[B](F)(F)(F)[F-]
• Title of publication: Mesoionic Triazolylidene Nickel Complexes: Synthesis, Ligand Lability, and Catalytic C‒C Bond Formation Activity
• Authors of publication: Wei, Yingfei; Petronilho, Ana; Mueller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5834
• a: 8.7442 ± 0.0001 Å
• b: 10.0791 ± 0.0001 Å
• c: 19.4342 ± 0.0002 Å
• α: 97.3889 ± 0.0007°
• β: 98.7774 ± 0.0008°
• γ: 111.427 ± 0.0009°
• Cell volume: 1543.79 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No