Information card for entry 7060335

Structure parameters

• Formula: C26 H31 Co F7 N2
• Calculated formula: C26 H31 Co F7 N2
• SMILES: [Co]1234(=C5N(C=CN5C(C)C)C(C)C)(c5c(F)c(F)c(c(F)c5F)C(F)(F)F)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: C‒F bond activation of perfluorinated arenes using NHC-stabilized cobalt half-sandwich complexes
• Authors of publication: Ertler, Daniel; Kuntze-Fechner, Maximilian W.; Dürr, Simon; Lubitz, Katharina; Radius, Udo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 14999 - 15016
• a: 10.0164 ± 0.0019 Å
• b: 18.981 ± 0.004 Å
• c: 14.424 ± 0.003 Å
• α: 90°
• β: 106.075 ± 0.003°
• γ: 90°
• Cell volume: 2635.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No