Information card for entry 1574878

Structure parameters

• Formula: C47 H52 F3 N O9 S Se2
• Calculated formula: C47 H52 F3 N O9 S Se2
• Title of publication: Valence state engineering in multi-heteroatom-doped PAHs: a strategy for tunable photophysical properties and phototheranostic potentials.
• Authors of publication: Ma, Yao; Li, Dongxu; Chen, Xin; Hua, Xinqiang; Yuan, Cheng-Shan; Wang, Jianguo; Liu, Zitong; Zhang, Hao-Li; Shao, Xiangfeng
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 28
• Pages of publication: 13057 - 13069
• a: 9.12078 ± 0.00014 Å
• b: 18.7864 ± 0.0003 Å
• c: 25.9913 ± 0.0004 Å
• α: 90°
• β: 92.9385 ± 0.0014°
• γ: 90°
• Cell volume: 4447.67 ± 0.12 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0847
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No