Information card for entry 4135521

Structure parameters

• Formula: C30 H26 B F9 N2
• Calculated formula: C30 H26 B F9 N2
• SMILES: [B]1(=CN(C(=C(C=1NCc1ccccc1)C)C)c1c(cccc1C)C)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
• 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: 13.7751 ± 0.0003 Å
• b: 11.5702 ± 0.0002 Å
• c: 17.4052 ± 0.0004 Å
• α: 90°
• β: 97.609 ± 0.001°
• γ: 90°
• Cell volume: 2749.63 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0544
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No