Information card for entry 7227978

Structure parameters

• Formula: C44 H76 Cd2 Cl8 K4 N24 O24
• Calculated formula: C44 H52 Cd2 Cl8 K4 N24 O22
• SMILES: C1(=O)N2C3(C4(N1CN1C(=O)N5C6(C1(N1CN4C(N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C%12C(N(C5)C(=O)N%12CN5C%10(C9(N(C5=O)CN5C8(C7(N(C5=O)CN5C4C3N(C5=O)C2)C)C)C)C)N(CN6C1=O)C%11=O)=O)C)C)C)C.[Cd](Cl)(Cl)([Cl-])[Cl-].O.O.O.[K+].[K+].O.[K+].O.O.[K+].[Cd](Cl)(Cl)([Cl-])[Cl-].O.O.O.O
• 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: 12.4353 ± 0.0009 Å
• b: 12.8181 ± 0.0009 Å
• c: 13.2339 ± 0.0009 Å
• α: 61.113 ± 0.002°
• β: 79.45 ± 0.002°
• γ: 79.892 ± 0.002°
• Cell volume: 1806.4 ± 0.2 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: 0.0973
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2225
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No