Information card for entry 7062303

Structure parameters

• Formula: C70 H46 F24 O6
• Calculated formula: C70 H46 F24 O6
• SMILES: FC1(F)COc2cc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3c4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4cc(c3)C(=C(c3ccccc3)c3ccccc3)c3ccccc3)c2OCC(F)(F)C(F)(F)C1(F)F
• Title of publication: Straightforward intra/intermolecular cyclization to AIE-active cyclic TPE: selectively distinguishing benzaldehyde and a temperature sensor
• Authors of publication: Zhang, Mei; Lu, Liping; Yang, Guoliang; Mo, Xiaofeng; Luo, Shunyin; Irfan, Majeed; Zeng, Zhuo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 5915 - 5921
• a: 29.274 ± 0.003 Å
• b: 9.8162 ± 0.0008 Å
• c: 25.246 ± 0.002 Å
• α: 90°
• β: 122.082 ± 0.002°
• γ: 90°
• Cell volume: 6146.8 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No