Information card for entry 7127768

Structure parameters

• Chemical name: 2d
• Formula: C50 H43 B F2 N2
• Calculated formula: C50 H43 B F2 N2
• SMILES: [B]1(F)(F)[n]2c(=C(c3c(C)cc(cc3C)C)c3cccn13)cc(c2)c1c2ccc(cc2c(c(c1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)C
• Title of publication: Highly regioselective palladium-catalyzed domino reaction for post-functionalization of BODIPY.
• Authors of publication: Wang, Sisi; Wang, Zhaoli; Gao, Hu; Jiang, Liang; Liu, Hui; Wu, Fan; Zhao, Yue; Chan, Kin Shing; Shen, Zhen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 14
• Pages of publication: 1758 - 1761
• a: 12.6316 ± 0.0007 Å
• b: 21.8885 ± 0.0014 Å
• c: 14.3585 ± 0.0008 Å
• α: 90°
• β: 103.515 ± 0.006°
• γ: 90°
• Cell volume: 3860 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No