Information card for entry 7133051

Structure parameters

• Formula: C27 H7 B F15 N
• Calculated formula: C27 H7 B F15 N
• SMILES: Fc1c(c(F)c(F)c(F)c1F)B(N1Cc2c(/C1=C\c1c(F)c(F)c(F)c(F)c1F)cccc2)c1c(F)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: 11.505 ± 0.005 Å
• b: 12.536 ± 0.005 Å
• c: 17.074 ± 0.007 Å
• α: 77.759 ± 0.013°
• β: 87.576 ± 0.013°
• γ: 77.117 ± 0.012°
• Cell volume: 2345.9 ± 1.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0953
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No