Information card for entry 4034300

Structure parameters

• Formula: C25 H27 B F2 N2 O2
• Calculated formula: C25 H27 B F2 N2 O2
• SMILES: F[B]1(F)[n]2c(=C(c3c(cc(cc3C)C)C)c3n1cc(c3)/C=C/C(=O)OC(C)(C)C)ccc2
• Title of publication: β-AlkenylBODIPY Dyes: Regioselective Synthesis via Oxidative C-H Olefination, Photophysical Properties, and Bioimaging Studies.
• Authors of publication: Wang, Jun; Li, Yongxin; Gong, Qingbao; Wang, Hua; Hao, Erhong; Lo, Pui-Chi; Jiao, Lijuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5078 - 5090
• a: 7.8926 ± 0.0011 Å
• b: 11.6276 ± 0.0016 Å
• c: 13.1465 ± 0.0018 Å
• α: 80.62 ± 0.002°
• β: 84.361 ± 0.002°
• γ: 76.77 ± 0.002°
• Cell volume: 1156.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No