Information card for entry 7060336

Structure parameters

• Formula: C24 H21 Co F8 N2
• Calculated formula: C24 H21 Co F8 N2
• SMILES: [Co]12345([cH]6[cH]4[cH]3[cH]2[cH]16)(=C1N(C=CN1C(C)C)C(C)C)[c]1([c]5(c(c(c2c1c(c(c(c2F)F)F)F)F)F)F)F
• 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: 10.537 ± 0.002 Å
• b: 12.969 ± 0.003 Å
• c: 16.378 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2238.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No