Information card for entry 4130816

Structure parameters

• Formula: C47 H34 Cl2 O8
• Calculated formula: C47 H34 Cl2 O8
• SMILES: O1c2c(cc(C3=C(c4cc(c(OCc5ccc(C1)cc5)cc4)C=O)c1cc(c(OCc4ccc(cc4)COc4c(cc3cc4)C=O)cc1)C=O)cc2)C=O.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: 29.664 ± 0.006 Å
• b: 11.951 ± 0.002 Å
• c: 26.712 ± 0.005 Å
• α: 90°
• β: 105.51 ± 0.03°
• γ: 90°
• Cell volume: 9125 ± 3 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No