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Information card for entry 4126066
Preview
| Coordinates | 4126066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C139 H123 N21 O29 Zn4 |
|---|---|
| Calculated formula | C124 H88 N16 O24 Zn4 |
| SMILES | c12c3c4cc5c1OCOc1c6c7c(cc1C5C)C(c1c(c5c8c(c1)C(c1c(c(c(c(c1)C4C)OCO3)Cn1[n]3c(cc1)c1[n](cccc1)[Zn]143OC(=[O]1)c1cc(cc(c1)C(=O)O[Zn]13([n]9n(C2)ccc9c2cccc[n]12)OC(=[O]3)c1cc(cc(c1)C(=O)O[Zn]12([n]3n(C6)ccc3c3[n]1cccc3)OC(=[O]2)c1cc(cc(c1)C(=O)O[Zn]12([n]3n(C5)ccc3c3[n]1cccc3)OC(=[O]2)c1cc(cc(c1)C(=O)O4)c1ccncc1)c1ccncc1)c1ccncc1)c1ccncc1)OCO8)C)OCO7)C |
| 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 | 26.2705 ± 0.0007 Å |
| b | 26.2705 ± 0.0007 Å |
| c | 12.6469 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8728.1 ± 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 | 0.139 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.2227 |
| Weighted residual factors for all reflections included in the refinement | 0.2532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
| 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. |
4126066.cif |
| 196903 | 2017-05-24 | cif/ Adding structures of 4126066 via cif-deposit CGI script. |
4126066.cif |
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Users of the data should acknowledge the original authors of the
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