Information card for entry 7126425

Structure parameters

• Common name: BODIPY
• Formula: C39 H38 B F2 N3 O5
• Calculated formula: C39 H38 B F2 N3 O5
• SMILES: F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)/C=C/c1ccc(O)c(O)c1)c1ccccc1)C)/C=C/c1ccc(O)c(O)c1.O=CN1CCCCC1
• Title of publication: A three-dimensional BODIPY-iron(iii) compound with improved H₂O₂-response for NIR-II photoacoustic imaging guided chemodynamic/photothermal therapy.
• Authors of publication: Ou, Changjin; Zhang, Yewei; Ge, Wei; Zhong, Liping; Huang, Yong; Si, Weili; Wang, Wenjun; Zhao, Yongxiang; Dong, Xiaochen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 46
• Pages of publication: 6281 - 6284
• a: 11.152 ± 0.002 Å
• b: 12.967 ± 0.003 Å
• c: 13.78 ± 0.003 Å
• α: 113.934 ± 0.004°
• β: 105.531 ± 0.005°
• γ: 98.396 ± 0.005°
• Cell volume: 1679.9 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.26 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: 0.1658
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No