Information card for entry 1542769

Structure parameters

• Formula: C45 H75 Cl5 N20 Na2 O22 Zn
• Calculated formula: C45 H50 Cl5 N20 Na2 O12 Zn
• SMILES: [OH2][Na]12345[Cl][Na]6789([OH2])[O]=C%10N%11C%12%13C%14(CCC%12)N%12C(=[O]1)N%13CN1C(=[O]5)N5CN%13C(=[O]4)N4CN%15C(=[O]3)N3CN%16C(=[O]2)N(C%12)C2%12C%16(CCC2)N(C(=[O]6)N%12CN%10%14)CN2C63C%15(CCC6)N(C2=[O]7)CN2C34C%13(CCC3)N(C2=[O]8)CN2C35C1(CCC3)N(C2=[O]9)C%11.[Zn](Cl)(Cl)([Cl-])[Cl-]
• 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: 11.522 ± 0.0016 Å
• b: 15.252 ± 0.002 Å
• c: 35.056 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6160.5 ± 1.5 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: 0.0729
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1632
• 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