Information card for entry 7060334

Structure parameters

• Formula: C20 H21 Co F5 N2
• Calculated formula: C20 H21 Co F5 N2
• SMILES: [Co]1234(=C5N(C=CN5C(C)C)C(C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)c1c(F)c(F)c(F)c(F)c1F
• 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: 9.1832 ± 0.0013 Å
• b: 24.615 ± 0.003 Å
• c: 9.5495 ± 0.0013 Å
• α: 90°
• β: 116.222 ± 0.0017°
• γ: 90°
• Cell volume: 1936.5 ± 0.4 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: 0.0311
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No