Information card for entry 7128625

Structure parameters

• Formula: C24 H5 B F15 N3
• Calculated formula: C24 H5 B F15 N3
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]([n]1n[nH]c2c1cccc2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: B(C₆F₅)₃-Catalyzed site-selective <i>N</i>¹-alkylation of benzotriazoles with diazoalkanes.
• Authors of publication: Zhao, Yunbo; Mandal, Dipendu; Guo, Jing; Wu, Yile; Stephan, Douglas W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 63
• Pages of publication: 7758 - 7761
• a: 8.3197 ± 0.0006 Å
• b: 10.9741 ± 0.0008 Å
• c: 13.6352 ± 0.001 Å
• α: 78.261 ± 0.003°
• β: 82.173 ± 0.003°
• γ: 68.054 ± 0.003°
• Cell volume: 1128.07 ± 0.14 ų
• Cell temperature: 161 K
• Ambient diffraction temperature: 161 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No