Information card for entry 7133052

Structure parameters

• Formula: C33 H11 B F15 N
• Calculated formula: C33 H11 B F15 N
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B](/[NH]=C/c1c(C#Cc2ccccc2)cccc1)(c1c(F)c(F)c(F)c(F)c1F)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: 9.3635 ± 0.0015 Å
• b: 12.334 ± 0.002 Å
• c: 13.652 ± 0.002 Å
• α: 108.894 ± 0.005°
• β: 103.287 ± 0.005°
• γ: 96.811 ± 0.005°
• Cell volume: 1419.5 ± 0.4 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: 0.0715
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No