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Information card for entry 4126064
Preview
| Coordinates | 4126064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C122 H126 N22 O32 Zn4 |
|---|---|
| Calculated formula | C104 H80 N16 O24 Zn4 |
| SMILES | c1cccc2c3ccn4Cc5c6OCOc7c8Cn9ccc%10c%11cccc[n]%11[Zn]%11%12%13([n]9%10)[O]=C(O%11)c9cc(N)cc(c9)C9=[O][Zn]%10([n]12)([n]34)([O]=C(O%10)c1cc(N)cc(c1)C1=[O][Zn]234(O1)[n]1ccccc1c1ccn(Cc%10c%11OCOc5c5cc6[C@H](c7cc6c8OCOc7c(Cn8ccc%14c%15cccc[n]%15[Zn]%15%16([n]8%14)([O]=C(O%15)c8cc(N)cc(c8)C(=[O]%12)O%13)[O]=C(O%16)c8cc(N)cc(C(=[O]3)O4)c8)c3OCOc%10c(cc%11[C@H]5C)[C@@H](c3cc7[C@@H]6C)C)C)[n]21)O9 |
| Title of publication | Versatile Assembly of Metal-Coordinated Calix[4]resorcinarene Cavitands and Cages through Ancillary Linker Tuning. |
| Authors of publication | Pei, Wen-Yuan; Xu, Guohai; Yang, Jin; Wu, Hui; Chen, Banglin; Zhou, Wei; Ma, Jian-Fang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 22 |
| Pages of publication | 7648 - 7656 |
| a | 25.8236 ± 0.001 Å |
| b | 25.8236 ± 0.001 Å |
| c | 12.2441 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8165.1 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 85 |
| Hermann-Mauguin space group symbol | P 4/n :2 |
| Hall space group symbol | -P 4a |
| Residual factor for all reflections | 0.1845 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.2131 |
| Weighted residual factors for all reflections included in the refinement | 0.2482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.854 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199577 (current) | 2017-08-05 | cif/ Updating files of 4126063, 4126064, 4126065, 4126066, 4126067 Original log message: Adding full bibliography for 4126063--4126067.cif. |
4126064.cif |
| 196901 | 2017-05-24 | cif/ Adding structures of 4126064 via cif-deposit CGI script. |
4126064.cif |
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Users of the data should acknowledge the original authors of the
structural data.