Information card for entry 4130814

Structure parameters

• Formula: C60 H48 Cl4 O8
• Calculated formula: C60 H48 Cl4 O8
• SMILES: ClCCl.O1Cc2ccc(COc3c4cc(C5=C6c7cc(c(OCc8ccc(cc8)COc8c(cc5cc8)COc5ccc(OC4)cc5)cc7)COc4ccc(OCc5c1ccc6c5)cc4)cc3)cc2.ClCCl
• Title of publication: The Fixed Propeller-Like Conformation of Tetraphenylethylene that Reveals Aggregation-Induced Emission Effect, Chiral Recognition, and Enhanced Chiroptical Property.
• Authors of publication: Xiong, Jia-Bin; Feng, Hai-Tao; Sun, Jian-Ping; Xie, Wen-Zhao; Yang, Dong; Liu, Minghua; Zheng, Yan-Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11469 - 11472
• a: 14.713 ± 0.0016 Å
• b: 11.1639 ± 0.0012 Å
• c: 16.1379 ± 0.0019 Å
• α: 90°
• β: 103.704 ± 0.002°
• γ: 90°
• Cell volume: 2575.3 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No