Information card for entry 7060330

Structure parameters

• Formula: C19 H33 Co N2 Si
• Calculated formula: C19 H33 Co N2 Si
• SMILES: [Co]12345(=C6N(C=CN6C(C)C)C(C)C)([cH]6[cH]1[cH]2[cH]3[cH]46)[CH]([Si](C)(C)C)=[CH2]5
• 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: 9.8048 ± 0.0009 Å
• b: 32.731 ± 0.003 Å
• c: 13.187 ± 0.0012 Å
• α: 90°
• β: 105.474 ± 0.0013°
• γ: 90°
• Cell volume: 4078.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No