Information card for entry 1567497

Structure parameters

• Formula: C39 H39 B F5 N3 O
• Calculated formula: C39 H39 B F5 N3 O
• SMILES: [B@]12(ON([C@H]2[C@H](c2c(N3C=1N(C=C3)c1c(cccc1C(C)C)C(C)C)c(ccc2)C(C)C)C)c1ccccc1)c1c(c(c(c(c1F)F)F)F)F.[B@@]12(ON([C@@H]2[C@@H](c2c(N3C=1N(C=C3)c1c(cccc1C(C)C)C(C)C)c(ccc2)C(C)C)C)c1ccccc1)c1c(c(c(c(c1F)F)F)F)F
• 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: 9.5222 ± 0.0003 Å
• b: 18.1892 ± 0.0005 Å
• c: 19.3469 ± 0.0005 Å
• α: 90°
• β: 94.624 ± 0.002°
• γ: 90°
• Cell volume: 3340 ± 0.16 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: 0.0599
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No