Information card for entry 1574879

Structure parameters

• Formula: C47 H52 F3 N O9 S3
• Calculated formula: C47 H52 F3 N O9 S3
• 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: 9.106 ± 0.0001 Å
• b: 18.7587 ± 0.0002 Å
• c: 25.8895 ± 0.0002 Å
• α: 90°
• β: 93.085 ± 0.001°
• γ: 90°
• Cell volume: 4415.95 ± 0.08 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No