Information card for entry 1557688

Structure parameters

• Formula: C26 H39 F3 N3 O3 S
• Calculated formula: C26 H39 F3 N3 O3 S
• Title of publication: Aromaticity and sterics control whether a cationic olefin radical is resistant to disproportionation
• Authors of publication: Messelberger, Julian; Grünwald, Annette; Goodner, Stephen J.; Zeilinger, Florian; Pinter, Piermaria; Miehlich, Matthias E.; Heinemann, Frank W.; Hansmann, Max M.; Munz, Dominik
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 4138 - 4149
• a: 14.9305 ± 0.0009 Å
• b: 11.67 ± 0.0007 Å
• c: 16.4062 ± 0.0009 Å
• α: 90°
• β: 109.508 ± 0.002°
• γ: 90°
• Cell volume: 2694.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No