Information card for entry 1568719

Structure parameters

• Formula: C99 H60
• Calculated formula: C96 H60
• SMILES: C1#Cc2cc3c4cc2CCc2cc(C#Cc5ccc(c6ccc(c7ccc(c8ccc(c9ccc(c%10ccc(C#C4)cc%10)cc9)cc8)cc7)cc6)cc5)c(cc2C#Cc2ccc(c4ccc(c5ccc(c6ccc(c7ccc(c8ccc1cc8)cc7)cc6)cc5)cc4)cc2)CC3
• Title of publication: Lemniscular carbon nanohoops with contiguous conjugation from planar chiral [2.2]paracyclophane: influence of the regioselective synthesis on topological chirality.
• Authors of publication: He, Jing; Yu, Mo-Han; Lian, Zhe; Fan, Yan-Qing; Guo, Sheng-Zhu; Li, Xiao-Nan; Wang, Ying; Wang, Wen-Guang; Cheng, Zhi-Yun; Jiang, Hua
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4426 - 4433
• a: 15.8108 ± 0.001 Å
• b: 27.4612 ± 0.0019 Å
• c: 18.3586 ± 0.0011 Å
• α: 90°
• β: 104.885 ± 0.007°
• γ: 90°
• Cell volume: 7703.5 ± 0.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 2
• 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: 0.1494
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No