Information card for entry 7228490

Structure parameters

• Formula: C44 H84 Cd2 Cl8 N24 Na2 O28
• Calculated formula: C44 H51 Cd2 Cl8 N24 Na2 O25
• SMILES: O.O.[OH2][Na]1([OH2])([OH2])([OH2])[O]=C2N3C4(C5(C)N2CN2C(N6C7(C2(C)N2CN5C(=O)N4CN4C(=O)N5CN8C9N%10CN%11C(=[O][Na]([OH2])([OH2])([OH2])([OH2])[O]=9)N9CN%12C%13(C(N(C6)C(=O)N%13CN6C9(C%11(C)N(C6=O)CN6C%10(C8(C)N(C6=O)CN6C5C4(N(C6=O)C3)O)C)C)N(CN7C2=O)C%12=O)O)C)=[O]1)C.[Cd]1(Cl)(Cl)([Cl][Cd](Cl)(Cl)([Cl]1)Cl)Cl.O
• Title of publication: Coordination and supramolecular assemblies of Mono-hydroxylated octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in the presence of polychloride cadmium anions
• Authors of publication: Shen, Fang-Fang; Zhao, Jiang-Lin; Chen, Kai; Xu, Jing; Wang, Yuan; Hua, Zi-Yi; Wu, Lu; Chen, Mindong; Zhang, Yun-Qian; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.427 ± 0.0007 Å
• b: 12.6422 ± 0.0007 Å
• c: 12.9901 ± 0.0007 Å
• α: 77.653 ± 0.002°
• β: 65.074 ± 0.001°
• γ: 80.762 ± 0.002°
• Cell volume: 1802.18 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No