Information card for entry 1576858

Structure parameters

• Formula: C68 H48 Cl4 O2
• Calculated formula: C68 H48 Cl4 O2
• Title of publication: Pyrene-embedded nanohoops: synthesis and dopant engineering for organic solar cells with an enhanced efficiency of 19.96.
• Authors of publication: He, Jing; Liu, Wenlong; Wu, Siwei; Xie, Qi; Lian, Zhe; Li, Xiaonan; Guo, Shengzhu; Wang, Ying; Xu, Xinjun; Jiang, Hua
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 5192 - 5200
• a: 17.3171 ± 0.0004 Å
• b: 9.6215 ± 0.00015 Å
• c: 16.477 ± 0.0004 Å
• α: 90°
• β: 109.052 ± 0.002°
• γ: 90°
• Cell volume: 2594.96 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No