Information card for entry 4117847

Structure parameters

• Formula: C168 H192 Cl8 N16 O8 Zn8
• Calculated formula: C168 H192 Cl8 N16 O8 Zn8
• SMILES: [Zn]1234Oc5c6C[NH]3[C@@H]3CCCC[C@H]3[NH]4Cc3c4[O]1[Zn]178[O]2c2c9C[NH]7[C@@H]7CCCC[C@H]7[NH]8Cc7c(O1)c(cc(c7)C(C)(C)C)C=Cc1cc[n]([Zn](Cl)(Cl)[n]7ccc(C=Cc8c%10O[Zn]%11%12%13[O]%14[Zn]%15%16(Oc%17c(C[NH]%16[C@H]%16[C@H]([NH]%15Cc%15c%14c(cc(c%15)C(C)(C)C)C=Cc%14cc[n]([Zn](Cl)(Cl)[n]%15ccc(C=Cc2cc(c9)C(C)(C)C)cc%15)cc%14)CCCC%16)cc(cc%17C=Cc2cc[n]([Zn](Cl)(Cl)[n]9ccc(C=Cc5cc(c6)C(C)(C)C)cc9)cc2)C(C)(C)C)[O]%11c2c(C[NH]%13[C@H]5[C@H]([NH]%12Cc%10cc(c8)C(C)(C)C)CCCC5)cc(cc2C=Cc2cc[n]([Zn](Cl)(Cl)[n]5ccc(C=Cc4cc(c3)C(C)(C)C)cc5)cc2)C(C)(C)C)cc7)cc1
• 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: 26.4509 ± 0.0011 Å
• b: 30.4696 ± 0.0013 Å
• c: 34.6741 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27946 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1658
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No