Information card for entry 7227979

Structure parameters

• Formula: C72 H90 Cl2 N24 Na2 O31
• Calculated formula: C72 H76 Cl2 N24 Na2 O30
• SMILES: [Na]1([OH]c2ccc(cc2)C(=O)O)([OH2])([OH2])([OH2])[O]=C2N3C4(C5(C)N2CN2C(=[O]1)N1C6(C2(C)N2CN5C(=O)N4CN4C(=O)N5CN7C8=[O][Na]([OH]c9ccc(cc9)C(=O)O)([OH2])([OH2])([OH2])[O]=C9N%10C%11(C%12(C)N9CN8C8(C7(C)N(C(=O)N8CN%12C(=O)N%11CN7C(=O)N(C1)C1C7N(C(=O)N1CN6C2=O)C%10)CN1C5C4N(C3)C1=O)C)C)C)C.[Cl-].c1(ccc(cc1)C(=O)O)O.[Cl-].c1(ccc(cc1)C(=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: 11.239 ± 0.006 Å
• b: 15.408 ± 0.008 Å
• c: 24.027 ± 0.012 Å
• α: 90°
• β: 98.565 ± 0.014°
• γ: 90°
• Cell volume: 4114 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No