Information card for entry 4125725

Structure parameters

• Formula: C234 H258 N24 O18 Zn6
• Calculated formula: C234 H258 N24 O18 Zn6
• SMILES: c12CN3[C@@H]4CCCC[C@H]4[N]4=Cc5cc6cc(c5O[Zn]34(Oc2c(cc(c2ccncc2)c1)C(C)(C)C)[n]1ccc(cc1)c1cc2c(O[Zn]34([n]5ccc(c7cc8C=[N]9[C@H]%10[C@H](N%11Cc%12cc(c%13ccncc%13)cc(c%12O[Zn]9%11([n]9ccc(cc9)c9cc%11c(O[Zn]%12%13([n]%14ccc(c%15cc%16C=[N]%17[C@H]%18[C@H](N%19Cc%20cc(c%21ccncc%21)cc(c%20O[Zn]%17%19([n]%17ccc(cc%17)c%17cc%19c(O[Zn]%20%21([n]%22ccc6cc%22)N([C@H]6[C@H]([N]%20=C%19)CCCC6)Cc6c(O%21)c(cc(c6)c6ccncc6)C(C)(C)C)c(c%17)C(C)(C)C)Oc%16c(c%15)C(C)(C)C)C(C)(C)C)CCCC%18)cc%14)N([C@H]6[C@H]([N]%12=C%11)CCCC6)Cc6c(O%13)c(cc(c6)c6ccncc6)C(C)(C)C)c(c9)C(C)(C)C)Oc8c(c7)C(C)(C)C)C(C)(C)C)CCCC%10)cc5)N([C@H]5[C@H]([N]3=C2)CCCC5)Cc2c(O4)c(cc(c2)c2ccncc2)C(C)(C)C)c(c1)C(C)(C)C)C(C)(C)C.CO.CO.CO.CO.CO.CO
• Title of publication: Chiral NH-Controlled Supramolecular Metallacycles.
• Authors of publication: Dong, Jinqiao; Tan, Chunxia; Zhang, Kang; Liu, Yan; Low, Paul J.; Jiang, Jianwen; Cui, Yong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 4
• Pages of publication: 1554 - 1564
• a: 43.7244 ± 0.0016 Å
• b: 43.7244 ± 0.0016 Å
• c: 11.683 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19343.4 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.179
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2383
• Weighted residual factors for all reflections included in the refinement: 0.2798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No