Information card for entry 4135534

Structure parameters

• Formula: C31 H21 B F9 N
• Calculated formula: C31 H21 B F9 N
• 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: 8.0098 ± 0.0002 Å
• b: 15.6527 ± 0.0004 Å
• c: 21.2837 ± 0.0005 Å
• α: 90°
• β: 96.428 ± 0.001°
• γ: 90°
• Cell volume: 2651.67 ± 0.11 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: 0.0575
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No