Information card for entry 4129047

Structure parameters

• Formula: C27 H19 B Br F2 N O2
• Calculated formula: C27 H19 B Br F2 N O2
• SMILES: Brc1cc2c(cc(C3=CC(=[O][B](F)(F)O3)c3cc4c(cc3)n(CC)c3c4cccc3)cc2)cc1
• Title of publication: Pure Organic Room Temperature Phosphorescence from Excited Dimers in Self-Assembled Nanoparticles under Visible and Near-Infrared Irradiation in Water.
• Authors of publication: Wang, Xiao-Fang; Xiao, Hongyan; Chen, Peng-Zhong; Yang, Qing-Zheng; Chen, Bin; Tung, Chen-Ho; Chen, Yu-Zhe; Wu, Li-Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 12
• Pages of publication: 5045 - 5050
• a: 10.217 ± 0.002 Å
• b: 19.415 ± 0.004 Å
• c: 10.927 ± 0.002 Å
• α: 90°
• β: 90.86 ± 0.03°
• γ: 90°
• Cell volume: 2167.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No