Information card for entry 7133054

Structure parameters

• Formula: C38 H21 B F15 N3
• Calculated formula: C38 H21 B F15 N3
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]1([N]2=C(C(=C(N1c1ccccc1)NC(C)(C)C)c1c(F)c(F)c(F)c(F)c1F)c1c(C2)cccc1)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: 12.1553 ± 0.0009 Å
• b: 18.4902 ± 0.0016 Å
• c: 15.9842 ± 0.0014 Å
• α: 90°
• β: 111.521 ± 0.002°
• γ: 90°
• Cell volume: 3342.1 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No