Information card for entry 4038513

Structure parameters

• Formula: C22 H23 B F2 N3
• Calculated formula: C22 H22.6667 B F2 N3
• SMILES: F[B]1(F)[n]2c(C=CNCC)ccc2=C(c2n1ccc2)c1c(cc(C)cc1C)C
• Title of publication: Visible Light Excitation of BODIPYs Enables Dehydrogenative Enamination at Their α-Positions with Aliphatic Amines.
• Authors of publication: Wang, Dandan; Guo, Xing; Wu, Hao; Wu, Qinghua; Wang, Hua; Zhang, Xiankang; Hao, Erhong; Jiao, Lijuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8360 - 8370
• a: 10.9684 ± 0.0018 Å
• b: 17.472 ± 0.003 Å
• c: 18.559 ± 0.003 Å
• α: 114.162 ± 0.002°
• β: 102.168 ± 0.002°
• γ: 93.667 ± 0.002°
• Cell volume: 3126.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2102
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.3127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No