Information card for entry 1568718

Structure parameters

• Formula: C104 H84 O8
• Calculated formula: C104 H84 O8
• SMILES: O([C@]12c3ccc(cc3)c3ccc([C@]4(OC)C=C[C@@](OC)(C=C4)c4ccc(C#Cc5cc6c7cc5CCc5c(C#Cc8ccc(cc8)[C@](OC)(C=C1)C=C2)cc(c(C#Cc1ccc(cc1)[C@@]1(OC)C=C[C@@](OC)(c2ccc(c8ccc([C@@]9(OC)C=C[C@](OC)(C=C9)c9ccc(C#C7)cc9)cc8)cc2)C=C1)c5)CC6)cc4)cc3)C
• 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: 13.7107 ± 0.0002 Å
• b: 16.2983 ± 0.0003 Å
• c: 21.2715 ± 0.0003 Å
• α: 94.494 ± 0.001°
• β: 95.456 ± 0.001°
• γ: 112.361 ± 0.002°
• Cell volume: 4342.02 ± 0.14 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.1037
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No