Information card for entry 7060339

Structure parameters

• Formula: C25 H31 Co F5 N2
• Calculated formula: C25 H31 Co F5 N2
• SMILES: [Co]1234(=C5N(C=CN5C(C)C)C(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)c1c(c(c(c(c1F)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: 10.152 ± 0.014 Å
• b: 10.299 ± 0.014 Å
• c: 11.324 ± 0.015 Å
• α: 88.611 ± 0.016°
• β: 80.883 ± 0.018°
• γ: 81.458 ± 0.016°
• Cell volume: 1156 ± 3 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: 0.0597
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No