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Information card for entry 4122970
Preview
| Coordinates | 4122970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C162 H174 N78 O54 |
|---|---|
| Calculated formula | C162 H162 N78 O54 |
| SMILES | C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C4)C4N(C2)C(=O)N(C%144)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C(=O)N(C6C72)CN1C35.O=C([O-])c1ccc(cc1)c1cc(c2ccc(cc2)C(=O)[O-])cc(c2ccc(cc2)C(=O)[O-])c1.[NH4+].O.C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C4)C4C%14N(C(=O)N4C2)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C(=O)N(C6C72)CN1C35.C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C4)C4C%14N(C(=O)N4C2)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C(=O)N(C6C72)CN1C35.[NH4+].[NH4+].O.O.[O-]C(=O)c1ccc(cc1)c1cc(c2ccc(cc2)C(=O)[O-])cc(c2ccc(cc2)C(=O)[O-])c1.[NH4+].[NH4+].[NH4+].O.O.O |
| Title of publication | Cucurbit[6]uril-Based Supramolecular Assemblies: Possible Application in Radioactive Cesium Cation Capture. |
| Authors of publication | Chen, Kai; Kang, Yan-Shang; Zhao, Yue; Yang, Ji-Min; Lu, Yi; Sun, Wei-Yin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141119145920008 |
| a | 22.379 ± 0.005 Å |
| b | 22.379 ± 0.005 Å |
| c | 42.132 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 18274 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1389 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.1804 |
| Weighted residual factors for all reflections included in the refinement | 0.1936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179031 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29. |
4122970.cif |
| 127674 | 2014-11-21 | cif/ Adding structures of 4122970, 4122971, 4122972 via cif-deposit CGI script. |
4122970.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.