Information card for entry 7133050

Structure parameters

• Formula: C30 H11 B Cl3 F15 N2
• Calculated formula: C30 H11 B Cl3 F15 N2
• SMILES: ClC(Cl)Cl.Fc1c(C2=C(N[B]([N]3=C2c2c(C3)cccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C)c(F)c(F)c(F)c1F
• Title of publication: Hetero Diels-Alder reactions of isolable <i>N</i>-borylenamines.
• Authors of publication: Liang, Pei; Wei, Junhui; Wei, Yongliang; Wang, Xue; Liu, Fei; Wang, Tongdao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 46
• Pages of publication: 5964 - 5967
• a: 34.981 ± 0.005 Å
• b: 9.9268 ± 0.0014 Å
• c: 19.229 ± 0.003 Å
• α: 90°
• β: 109.205 ± 0.004°
• γ: 90°
• Cell volume: 6305.7 ± 1.6 ų
• Cell temperature: 298.6 K
• Ambient diffraction temperature: 298.6 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1762
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No