Information card for entry 1577225

Structure parameters

• Formula: C25 H22 O2
• Calculated formula: C25 H22 O2
• 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: 16.3766 ± 0.0003 Å
• b: 10.38959 ± 0.00018 Å
• c: 11.4772 ± 0.0003 Å
• α: 90°
• β: 103.825 ± 0.002°
• γ: 90°
• Cell volume: 1896.23 ± 0.07 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No