Information card for entry 7060333

Structure parameters

• Formula: C21 H21 Co F7 N2
• Calculated formula: C21 H21 Co F7 N2
• SMILES: [Co]1234(=C5N(C=CN5C(C)C)C(C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)c1c(c(c(c(c1F)F)C(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: 9.119 ± 0.015 Å
• b: 26.21 ± 0.04 Å
• c: 9.776 ± 0.016 Å
• α: 90°
• β: 100.734 ± 0.018°
• γ: 90°
• Cell volume: 2296 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No