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Information card for entry 4125723
Preview
| Coordinates | 4125723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C228 H255 N24 O18 Zn6 |
|---|---|
| Calculated formula | C228 H255 N24 O18 Zn6 |
| SMILES | c1cc2cc[n]1[Zn]134[N](=Cc5cc(c6cc[n](cc6)[Zn]678[N](=Cc9cc(c%10cc[n](cc%10)[Zn]%10%11%12[N](=Cc%13cc(c%14cc[n](cc%14)[Zn]%14%15%16[N](=Cc%17cc(c%18cc[n](cc%18)[Zn]%18%19%20[N](=Cc%21cc(c%22cc[n](cc%22)[Zn]%22%23%24[N](=Cc%25cc2cc(c%25O%23)C(C)(C)C)[C@@H]2CCCC[C@H]2N%22Cc2c(O%24)c(cc(c2)c2ccncc2)C(C)(C)C)cc(c%21O%19)C(C)(C)C)[C@@H]2CCCC[C@H]2[N]%18=Cc2c(O%20)c(cc(c2)c2ccncc2)C(C)(C)C)cc(c%17O%16)C(C)(C)C)[C@@H]2CCCC[C@H]2N%14Cc2c(O%15)c(cc(c2)c2ccncc2)C(C)(C)C)cc(c%13O%11)C(C)(C)C)[C@@H]2CCCC[C@H]2[N]%10=Cc2c(O%12)c(cc(c2)c2ccncc2)C(C)(C)C)cc(c9O8)C(C)(C)C)[C@@H]2CCCC[C@H]2N6Cc2c(O7)c(cc(c2)c2ccncc2)C(C)(C)C)cc(c5O3)C(C)(C)C)[C@@H]2CCCC[C@H]2[N]1=Cc1c(O4)c(cc(c1)c1ccncc1)C(C)(C)C.O.O.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 | 43.9623 ± 0.0012 Å |
| b | 43.9623 ± 0.0012 Å |
| c | 11.3572 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 19009.2 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1846 |
| Weighted residual factors for all reflections included in the refinement | 0.1954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
4125723.cif |
| 193102 | 2017-03-04 | cif/ Adding structures of 4125723 via cif-deposit CGI script. |
4125723.cif |
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Users of the data should acknowledge the original authors of the
structural data.