Information card for entry 7060331

Structure parameters

• Formula: C26 H21 Co F9 N2
• Calculated formula: C26 H21 Co F9 N2
• SMILES: [Co]1234(=C5N(C=CN5C(C)C)C(C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)c1c(F)c(F)c(c(F)c1F)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: 10.113 ± 0.004 Å
• b: 12.44 ± 0.005 Å
• c: 19.847 ± 0.008 Å
• α: 87.763 ± 0.005°
• β: 82.709 ± 0.005°
• γ: 83.674 ± 0.005°
• Cell volume: 2460.8 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No