Information card for entry 7227980

Structure parameters

• Formula: C44 H81 Cd2 Cl7 N24 O25
• Calculated formula: C44 H52 Cd2 Cl7 N24 O12
• SMILES: C1(=O)N2C3(N4C(=O)N5C3(N1CN1C(=O)N3C6(N(C(=O)N(C5)C16C)CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9C%10(C8(N(C(=O)N%10CN8C(=O)N(C%10N(C4)C(=O)N(C8%10)C9)C2)CN2C7(C6(N(C2=O)CN2C(=O)N(C3)C1C52)C)C)C)C)C)C)C.[Cd](Cl)([Cl][Cd](Cl)(Cl)Cl)(Cl)Cl
• Title of publication: Supramolecular coordination assemblies of a Symmetrical Octamethyl-Substituted Cucurbituril with alkali metal ions based on the outer-surface interactions of cucurbit[n]urils
• Authors of publication: Shen, Feng-Fang; Zhao, Jiang-Lin; Chen, Kai; Hua, Zi-Yi; Chen, Mindong; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.3158 ± 0.0007 Å
• b: 16.9613 ± 0.0009 Å
• c: 16.6577 ± 0.0008 Å
• α: 90°
• β: 96.41 ± 0.002°
• γ: 90°
• Cell volume: 3457.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No