Information card for entry 7130012

Structure parameters

• Formula: C70 H56
• Calculated formula: C70 H56
• SMILES: c12C(=C3\c4ccc(cc4)Cc4ccc(cc4)Cc4ccc(cc4)Cc4ccc(cc4)Cc4ccc3cc4)\c3ccc(cc3)Cc3ccc(cc3)Cc3ccc(Cc4ccc(Cc(cc2)cc1)cc4)cc3
• 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: 12.0998 ± 0.001 Å
• b: 12.6272 ± 0.0012 Å
• c: 17.4091 ± 0.0013 Å
• α: 91.781 ± 0.003°
• β: 90.797 ± 0.003°
• γ: 99.727 ± 0.003°
• Cell volume: 2619.9 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1779
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No