Information card for entry 4135060

Structure parameters

• Formula: C90 H84 N6 O1.5 S6
• Calculated formula: C90 H84 N6 O1.5 S6
• SMILES: N1c2cc(c3cc(cc(c4cc(/N=C/c5cc6/C=N/c7cc(c8cc(C9SCCCS9)cc(c9cc(NCc%10cc(cc(C1)c%10)CNc1cc(c%10cc(C%11SCCCS%11)cc(c%11cc(/N=C/c(c5)c6)ccc%11)c%10)ccc1)ccc9)c8)ccc7)ccc4)c3)C1SCCCS1)ccc2.O1CCCC1.O1CCCC1
• Title of publication: Controlled Hierarchical Self-Assembly of Catenated Cages.
• Authors of publication: Sun, Zhongwei; Li, Pan; Xu, Shijun; Li, Zi-Ying; Nomura, Yoshiaki; Li, Zimu; Liu, Xiaoyun; Zhang, Shaodong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 70.5814 ± 0.0019 Å
• b: 15.2442 ± 0.0004 Å
• c: 41.8633 ± 0.0011 Å
• α: 90°
• β: 118.04 ± 0.001°
• γ: 90°
• Cell volume: 39755.9 ± 1.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.1643
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.3125
• Weighted residual factors for all reflections included in the refinement: 0.3594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No