Information card for entry 1569344

Structure parameters

• Formula: C19 H15 Cl2 F18 N3 Ni2
• Calculated formula: C19 H15 Cl2 F18 N3 Ni2
• SMILES: [Ni]1234([Ni]([F]1)([F]2)([F]3)(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)([N]#CC)[n]1c2[n]4c(ccc2ccc1C)C.ClCCl
• Title of publication: Oxygen transfer reactivity mediated by nickel perfluoroalkyl complexes using molecular oxygen as a terminal oxidant
• Authors of publication: Deolka, Shubham; Govindarajan, R.; Khaskin, Eugene; Vasylevskyi, Serhii; Bahri, Janet; Fayzullin, Robert R.; Roy, Michael C.; Khusnutdinova, Julia R.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 7026 - 7035
• a: 11.5628 ± 0.0005 Å
• b: 13.9251 ± 0.0007 Å
• c: 17.4612 ± 0.0007 Å
• α: 90°
• β: 101.679 ± 0.004°
• γ: 90°
• Cell volume: 2753.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No