Information card for entry 1572552

Structure parameters

• Formula: C106 H124 Cl4 N8 O12
• Calculated formula: C106 H124 Cl4 N8 O12
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].O(C(=O)c1cc2N[C@H]3[C@H]([NH2+]Cc4ccc(c5ccc(cc5)C5=C(c6ccc(c7ccc(cc7)C[NH2+][C@@H]7CCCC[C@H]7Nc7c(C(=O)OC)cc(N[C@H]8[C@H]([NH2+]Cc9ccc(c%10ccc5cc%10)cc9)CCCC8)c(c7)C(=O)OC)cc6)c5ccc(c6ccc(C[NH2+][C@H]7[C@H](Nc1cc2C(=O)OC)CCCC7)cc6)cc5)cc4)CCCC3)C.O1CCOCC1.O1CCOCC1
• Title of publication: Highly enhanced chiroptical effect from self-inclusion helical nanocrystals of tetraphenylethylene bimacrocycles.
• Authors of publication: Hu, Ming; Ye, Feng-Ying; Yu, Wei; Sheng, Kang; Xu, Zhi-Rong; Fu, Jin-Jin; Wen, Xin; Feng, Hai-Tao; Liu, Minghua; Zheng, Yan-Song
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 16627 - 16636
• a: 30.058 ± 0.0002 Å
• b: 30.058 ± 0.0002 Å
• c: 45.2905 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 35437.1 ± 0.4 ų
• Cell temperature: 100.02 ± 0.13 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No