Information card for entry 1577227

Structure parameters

• Formula: C198 H168 O6
• Calculated formula: C198 H168 O6
• Title of publication: Sterically controlled 5-exo-dig cyclization enables synthesis of non-benzenoid polycyclic aromatic hydrocarbons with intriguing (anti)aromaticity and diradical properties
• Authors of publication: Chen, Liangliang; Shangguan, Zhichun; Shi, Tianyu; Qin, Liyuan; Zeng, Yiyun; Zhu, Qingqiu; Chen, Jin; Liang, Junhong; Miao, Wentao; He, Yurong; Qiu, Xiaosong; Wang, Xunchang; Zhang, Deqing; Yang, Renqiang
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 18.9545 ± 0.0005 Å
• b: 20.803 ± 0.0007 Å
• c: 21.5827 ± 0.0006 Å
• α: 88.929 ± 0.002°
• β: 65.138 ± 0.003°
• γ: 80.456 ± 0.003°
• Cell volume: 7602.3 ± 0.4 ų
• Cell temperature: 169.97 ± 0.12 K
• Ambient diffraction temperature: 169.97 ± 0.12 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1599
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No