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Information card for entry 4125724
Preview
| Coordinates | 4125724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C252 H258 N24 O24 Zn6 |
|---|---|
| Calculated formula | C252 H258 N24 O24 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.O[C@@H](C)CC.O[C@@H](C)CC.O.O.O[C@@H](C)CC.O[C@@H](C)CC.O[C@@H](C)CC.O[C@@H](C)CC.O.O.O.O |
| 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 | 43.6574 ± 0.0017 Å |
| b | 43.6574 ± 0.0017 Å |
| c | 11.5213 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 19017.3 ± 1.4 Å3 |
| 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 | 0.126 |
| Residual factor for significantly intense reflections | 0.0959 |
| Weighted residual factors for significantly intense reflections | 0.2256 |
| Weighted residual factors for all reflections included in the refinement | 0.252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268283 (current) | 2021-08-30 | cif/4: Fixing Z values and formulae |
4125724.cif |
| 193103 | 2017-03-04 | cif/ Adding structures of 4125724 via cif-deposit CGI script. |
4125724.cif |
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Users of the data should acknowledge the original authors of the
structural data.