Information card for entry 7060338

Structure parameters

• Formula: C24 H43 Co N2 Si
• Calculated formula: C24 H43 Co N2 Si
• SMILES: [Co]12345(=C6N(C=CN6C(C)C)C(C)C)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)[CH2]=[CH]5[Si](C)(C)C
• 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: 17.2939 ± 0.0014 Å
• b: 17.2939 ± 0.0014 Å
• c: 34.055 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10185.1 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No