Information card for entry 4135522

Structure parameters

• Formula: C29 H30 B F9 N2 O2
• Calculated formula: C29 H30 B F9 N2 O2
• SMILES: N(C1C(=C(N(C=B=1c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)c1c(cccc1C)C)C)C)CC(=O)OC(C)(C)C
• Title of publication: Introducing the Dihydro-1,3-azaboroles: Convenient Entry by a Three-Component Reaction, Synthetic and Photophysical Application
• Authors of publication: Li, Jun; Daniliuc, Constantin G.; Kartha, Kalathil K.; Fernández, Gustavo; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• a: 10.4043 ± 0.0003 Å
• b: 11.6812 ± 0.0003 Å
• c: 13.5156 ± 0.0003 Å
• α: 92.081 ± 0.001°
• β: 94.373 ± 0.001°
• γ: 113.272 ± 0.001°
• Cell volume: 1500.61 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No