Information card for entry 7130011

Structure parameters

• Formula: C48 H38
• Calculated formula: C48 H38
• SMILES: c1cc2ccc1C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(cc1)C2
• Title of publication: Tetraphenylethylene embedded [15]paracyclophane: AIEgen and macrocycle merged novel supramolecular hosts used for sensing Ni2+ ions
• Authors of publication: Wang, Kaiya; Huang, Xingyi; Mohan, Makesh; Zhang, Kaituo; Zuo, Minzan; Shen, Yuhong; Zhao, Yue; Niemeyer, Jochen; Hu, Xiao-Yu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.7412 ± 0.0004 Å
• b: 9.4283 ± 0.0003 Å
• c: 16.2155 ± 0.0005 Å
• α: 90°
• β: 97.351 ± 0.001°
• γ: 90°
• Cell volume: 1780.3 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No