Information card for entry 1577229

Structure parameters

• Formula: C72 H66 Cl12 O2
• Calculated formula: C72 H66 Cl12 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: 15.567 ± 0.0004 Å
• b: 13.0056 ± 0.0002 Å
• c: 18.0182 ± 0.0004 Å
• α: 90°
• β: 113.36 ± 0.003°
• γ: 90°
• Cell volume: 3348.92 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No