Information card for entry 1542768

Structure parameters

• Formula: C45 H77 Cl5 K2 N20 O23 Zn
• Calculated formula: C45 H50 Cl5 K2 N20 O12 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[K]12345([Cl][K]6789([OH2])[O]=[C]%10N%11C%12%13C%14(CCC%12)N%12C(=[O]1)N%13CN1C(=[O]2)N2CN%13C(=[O]3)N3CN%15C(=[O]4)N4CN%16C(=[O]5)N(C%12)C5%12C%16(CCC5)N(C(=[O]6)N%12CN%10%14)CN5C64C%15(CCC6)N(C5=[O]7)CN4C35C%13(CCC5)N(C4=[O]8)CN2C32C1(CCC3)N(C2=[O]9)C%11)[OH2]
• Title of publication: Coordination of fully substituted cyclopentano cucurbit[5]uril with alkali cation in the presence of tetrachloridezicate anion
• Authors of publication: Wei, Lian Tong; Zhang, Yun Qian; Zhou, Kai Zhi; Zhan, Lin Ling; Qu, Yun Xia; Tao, Zhu; Ma, Pei Hua
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2016
• Journal volume: 445
• Pages of publication: 1 - 7
• a: 11.478 ± 0.003 Å
• b: 15.141 ± 0.004 Å
• c: 34.706 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6032 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No