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Information card for entry 4126067
Preview
| Coordinates | 4126067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C113 H99 N15 O32 Zn4 |
|---|---|
| Calculated formula | C104 H76 N12 O28 Zn4 |
| SMILES | c1ccc[n]2c1c1ccn3Cc4c5OCOc6c7Cn8ccc9c%10cccc[n]%10[Zn]%10%11%12([O]=C(O%10)c%10cc(C%13=[O][Zn]%142([n]13)(O%13)[O]=C(O%14)c1cc(C2=[O][Zn]3%13%14([n]%15ccccc%15c%15ccn(Cc%16c%17OCOc4c4cc5C(c6cc5c7OCOc6c(Cn7ccc%18c%19cccc[n]%19[Zn]%19%20([n]7%18)(OC(=[O]%19)c7cc(cc(O)c7)C(=[O]%13)O%14)[O]=C(O%20)c7cc(C(=[O]%11)O%12)cc(O)c7)c7OCOc%16c(cc%17C4C)C(c7cc6C5C)C)C)[n]3%15)O2)cc(O)c1)cc(O)c%10)[n]89 |
| 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 | 25.847 ± 0.0009 Å |
| b | 25.847 ± 0.0009 Å |
| c | 12.2338 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8173 ± 0.8 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 | 0.1617 |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.2375 |
| Weighted residual factors for all reflections included in the refinement | 0.2697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.796 |
| 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. |
4126067.cif |
| 196904 | 2017-05-24 | cif/ Adding structures of 4126067 via cif-deposit CGI script. |
4126067.cif |
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Users of the data should acknowledge the original authors of the
structural data.