Information card for entry 1566886

Structure parameters

• Formula: C98 H61 N12 S2
• Calculated formula: C98 H61 N12 S2
• SMILES: S1c2cc(c3ccc(c4cc(nc(c5ncccc5)c4)c4ncccc4)cc3)c(cc2Sc2cc(c(c3ccc(c4cc(nc(c4)c4ncccc4)c4ncccc4)cc3)cc12)c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)c1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1.O
• Title of publication: Supramolecular Cuboctahedra with Aggregation-Induced Emission Enhancement and External Binding Ability
• Authors of publication: Zhang, Zhe; Bai, Qixia; Manandhar, Erendra; Zeng, Yunting; Wu, Tun; Wang, Ming; Yao, Liao-Yuan; Newkome, George R.; Wang, Pingshan; Xie, Tingzheng
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.8636 ± 0.0003 Å
• b: 15.9137 ± 0.0003 Å
• c: 20.4987 ± 0.0004 Å
• α: 83.865 ± 0.002°
• β: 73.294 ± 0.002°
• γ: 85.019 ± 0.002°
• Cell volume: 4299.28 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1655
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.349
• Weighted residual factors for all reflections included in the refinement: 0.3759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No