Information card for entry 1569339

Structure parameters

• Formula: C28 H22 F12 N4 Ni2 O9
• Calculated formula: C28 H22 F12 N4 Ni2 O9
• SMILES: c12c3ccc(C)[n]1[Ni]14([n]2c(cc3)C)([OH2][Ni]2([O]=C(C(F)(F)F)O1)([n]1c3c(ccc1C)ccc([n]23)C)(OC(C(F)(F)F)=[O]4)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• 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: 20.0089 ± 0.0005 Å
• b: 9.688 ± 0.0001 Å
• c: 20.2007 ± 0.0006 Å
• α: 90°
• β: 118.582 ± 0.003°
• γ: 90°
• Cell volume: 3438.62 ± 0.17 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: 0.0373
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No