Information card for entry 1575543

Structure parameters

• Formula: C84 H114 B2 F4 N6 O6
• Calculated formula: C84 H113.999 B2 F4.0001 N6 O6
• Title of publication: Shortwave infrared absorbing and fluorescent BODIPY J-aggregates for high-contrast <i>in vivo</i> imaging.
• Authors of publication: Jiang, Zhiyong; Ma, Xiangjun; Song, Kaixuan; Wang, Tianzhu; Dong, Mengxi; Liu, Hang; Gao, Hu; Wang, Xiaoqing; Zhao, Jing; Liu, Zhipeng
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 17779 - 17792
• a: 13.0684 ± 0.0006 Å
• b: 33.8533 ± 0.0015 Å
• c: 17.8305 ± 0.0008 Å
• α: 90°
• β: 90.248 ± 0.002°
• γ: 90°
• Cell volume: 7888.3 ± 0.6 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• 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: 0.1322
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No