Information card for entry 4002819

Structure parameters

• Formula: C90 H98 Ba2 Cl4 N60 O40.5
• Calculated formula: C90 H98 Ba2 Cl4 N60 O40.5
• Title of publication: Cucurbit[10]uril-Based Smart Supramolecular Organic Frameworks in Selective Isolation of Metal Cations
• Authors of publication: Yao, Yu-Qing; Zhang, Ying-Jie; Huang, Chao; Zhu, Qian-Jiang; Tao, Zhu; Ni, Xin-Long; Wei, Gang
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 5468
• a: 20.918 ± 0.004 Å
• b: 21.165 ± 0.004 Å
• c: 23.176 ± 0.005 Å
• α: 71.16 ± 0.03°
• β: 67.42 ± 0.03°
• γ: 75.08 ± 0.03°
• Cell volume: 8861 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1981
• Residual factor for significantly intense reflections: 0.1638
• Weighted residual factors for significantly intense reflections: 0.424
• Weighted residual factors for all reflections included in the refinement: 0.4507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71081 Å
• Diffraction radiation type: silicondoublecrystalmonochromatedsynchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No