Information card for entry 4125722

Structure parameters

• Formula: C252 H258 N30 O21 Zn6
• Calculated formula: C252 H258 N30 O21 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(c%19cc%20c(O[Zn]%21%22([n]%23ccc6cc%23)N([C@H]6[C@H]([N]%21=C%20)CCCC6)Cc6c(O%22)c(cc(c6)c6ccncc6)C(C)(C)C)c(c%19)C(C)(C)C)cc%17)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.N[C@H](C)CC.O.O.O.C[C@H](CC)N.N[C@H](C)CC.N[C@H](C)CC.O.O.O.O.O.O.C[C@H](CC)N.C[C@H](CC)N
• 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: 43.652 ± 0.002 Å
• b: 43.652 ± 0.002 Å
• c: 11.4512 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18896.9 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1348
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No