Information card for entry 7242108

Structure parameters

• Formula: C92 H110 Cl17 N50 O28 Zn4
• Calculated formula: C92 H110 Cl17 N50 O28 Zn4
• SMILES: [Zn](Cl)([Cl][Zn](Cl)(Cl)Cl)(Cl)Cl.[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].Clc1ccc([NH3+])cc1.Clc1ccc([NH3+])cc1.O.O.O=C1N2CN3C(=O)N4C5(N6C(=O)N(C35C)CN3C2C2N1CN1C5N(C(=O)N7CN8C9(N(C(=O)N%10C9(N(CN9C(=O)N%11C%12N(C(=O)N(C%10)C9%12)CN9C(=O)N(C%10N(C(=O)N(C9%10)C%11)C6)C4)C8=O)C)CN(C1=O)C57)C)CN2C3=O)C.O.O.O=C1N2CN3C(=O)N4C5(N6C(=O)N(CN7C(=O)N8CN9C%10N(C(=O)N%11C%10N(CN%10C%12(N(C(=O)N%13C%12(N(CN%12C(=O)N%14CN%15C(=O)N(C6)C6N(C(=O)N(C%156)CN6C(=O)N(C%12C%146)C%13)C4)C%10=O)C)C%11)C)C9=O)CN1C8C27)C35C)C
• Title of publication: Host‒guest modes and supramolecular frameworks of complexes of tetramethyl cucurbit[6]uril with 4-chloroaniline and 4,4′-diaminostilbene
• Authors of publication: Meng, Ye; Zhao, Weiwei; Zheng, Jun; Jiang, Daofa; Gao, Jie; Jin, Yanmei; Ma, Peihua
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 3470 - 3475
• a: 18.07 ± 0.003 Å
• b: 21.05 ± 0.003 Å
• c: 21.095 ± 0.005 Å
• α: 105.503 ± 0.009°
• β: 104.705 ± 0.008°
• γ: 104.621 ± 0.005°
• Cell volume: 7023 ± 2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No