Information card for entry 1574877

Structure parameters

• Formula: C84 H92 N2 O20 S4
• Calculated formula: C84 H94 N2 O20 S4
• 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: 15.8904 ± 0.0003 Å
• b: 18.3627 ± 0.0006 Å
• c: 20.0324 ± 0.0004 Å
• α: 99.057 ± 0.002°
• β: 96.562 ± 0.002°
• γ: 93.372 ± 0.002°
• Cell volume: 5717 ± 0.2 ų
• Cell temperature: 149.99 ± 0.12 K
• Ambient diffraction temperature: 149.99 ± 0.12 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No