Information card for entry 4035293

Structure parameters

• Formula: C44 H31 B F2 N2
• Calculated formula: C44 H31 B F2 N2
• SMILES: F[B]1(F)n2c3c(c(c(c4ccccc4)c(c4ccccc4)c3c3ccccc3)c3ccccc3)cc2C(=c2[n]1ccc2)c1ccc(cc1)C
• Title of publication: Pd-Catalyzed Direct C-H Functionalization/Annulation of BODIPYs with Alkynes to Access Unsymmetrical Benzo[ b]-Fused BODIPYs: Discovery of Lysosome-Targeted Turn-On Fluorescent Probes.
• Authors of publication: Yang, Xiuguang; Jiang, Linfeng; Yang, Mufan; Zhang, Huaxing; Lan, Jingbo; Zhou, Fulin; Chen, Xingyu; Wu, Di; You, Jingsong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9538 - 9546
• a: 10.9158 ± 0.0004 Å
• b: 12.3528 ± 0.0004 Å
• c: 13.1488 ± 0.0005 Å
• α: 96.328 ± 0.003°
• β: 104.212 ± 0.003°
• γ: 92.839 ± 0.003°
• Cell volume: 1702.85 ± 0.11 ų
• Cell temperature: 139.3 ± 0.3 K
• Ambient diffraction temperature: 139.3 ± 0.3 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: 0.0616
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No