Information card for entry 4117849

Structure parameters

• Formula: C188 H232 Cl8 N16 O13 Zn8
• Calculated formula: C188 H232 Cl8 N16 O13 Zn8
• SMILES: [Zn]1234[NH]5[C@@H]6CCCC[C@H]6[NH]1Cc1c(O3)c(cc(c1)C(C)(C)C)C=Cc1cc[n]([Zn](Cl)(Cl)[n]3ccc(C=Cc6c7O[Zn]89%10[NH]([C@@H]%11CCCC[C@H]%11[NH]8Cc7cc(c6)C(C)(C)C)Cc6c7[O]%10[Zn]8%10%11[NH]%12[C@@H]%13CCCC[C@H]%13[NH]8Cc8c([O]9%11)c(cc(c8)C(C)(C)C)C=Cc8cc[n]([Zn](Cl)(Cl)[n]9ccc(C=Cc%11c([O]2[Zn]2%13%14[NH]([C@@H]%15CCCC[C@H]%15[NH]2Cc2c(O%14)c(cc(c2)C(C)(C)C)C=Cc2cc[n]([Zn](Cl)(Cl)[n]%14ccc(C=Cc%15c(O%10)c(C%12)cc(c%15)C(C)(C)C)cc%14)cc2)Cc2c([O]4%13)c(cc(c2)C(C)(C)C)C=Cc2cc[n]([Zn](Cl)(Cl)[n]4ccc(C=Cc7cc(c6)C(C)(C)C)cc4)cc2)c(C5)cc(c%11)C(C)(C)C)cc9)cc8)cc3)cc1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: A Chiral Quadruple-Stranded Helicate Cage for Enantioselective Recognition and Separation
• Authors of publication: Weimin Xuan; Mengni Zhang; Yan Liu; Zhijie Chen; Yong Cui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6904 - 6907
• a: 19.0103 ± 0.0007 Å
• b: 26.1002 ± 0.0014 Å
• c: 23.7311 ± 0.0011 Å
• α: 90°
• β: 92.682 ± 0.003°
• γ: 90°
• Cell volume: 11761.8 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No