Information card for entry 1567495

Structure parameters

• Formula: C39 H39 B F5 N3 O
• Calculated formula: C39 H39 B F5 N3 O
• Title of publication: Generation of Boryl-nitroxide Radicals from a Boraalkene via the Nitroso Ene Reaction
• Authors of publication: Chen, Chaohuang; Daniliuc, Constantin Gabriel; Klabunde, Sina; Hansen, Michael Ryan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 16.5547 ± 0.0005 Å
• b: 10.2914 ± 0.0004 Å
• c: 20.8535 ± 0.0008 Å
• α: 90°
• β: 110.198 ± 0.001°
• γ: 90°
• Cell volume: 3334.4 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No