Information card for entry 7133049

Structure parameters

• Formula: C35 H12 B F15 N4 O2
• Calculated formula: C35 H12 B F15 N4 O2
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]1(N2N(C(C3=[N]1Cc1ccccc31)c1c(F)c(F)c(F)c(F)c1F)C(=O)N(c1ccccc1)C2=O)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: 12.0468 ± 0.0002 Å
• b: 16.3233 ± 0.0003 Å
• c: 15.715 ± 0.0003 Å
• α: 90°
• β: 95.2169 ± 0.0016°
• γ: 90°
• Cell volume: 3077.45 ± 0.1 ų
• Cell temperature: 300.15 K
• Ambient diffraction temperature: 300.15 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: 0.0592
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No