Information card for entry 7056779

Structure parameters

• Formula: C36 H80 N24 O46
• Calculated formula: C36 H36 N24 O46
• SMILES: C1(=O)N2C3(C4(N1CN1C(=O)N5C6(C1(N1CN4C(=O)N3CN3C(=O)N4C7(C3(N(C(=O)N7CN3C7(C8(N(C(=O)N7C4)CN4C(=O)N7C9(C4(N(CN8C3=O)C(=O)N9CN3C(=O)N(C5)C4(N(CN6C1=O)C(=O)N(C34O)C7)O)O)O)O)O)C2)O)O)O)O)O)O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Highly selective absorption of polychloromethanes in perhydroxylated cucurbit[6]uril-based supramolecular assemblies
• Authors of publication: Xia, Xi; Chen, Kai; Yao, Yu-Qing; Shan, Chun-Yan; Tao, Zhu; Zhang, Yun-Qian; Zhou, QingDi; Wei, Gang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 802
• a: 15.359 ± 0.012 Å
• b: 21.896 ± 0.012 Å
• c: 18.644 ± 0.012 Å
• α: 90°
• β: 100.105 ± 0.012°
• γ: 90°
• Cell volume: 6173 ± 7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.1694
• Residual factor for significantly intense reflections: 0.1295
• Weighted residual factors for significantly intense reflections: 0.3802
• Weighted residual factors for all reflections included in the refinement: 0.4026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.478
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No