Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4122972
Preview
| Coordinates | 4122972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81 H75 Cs3 N36 O27 |
|---|---|
| Calculated formula | C81 H69 Cs3 N36 O27 |
| SMILES | C1(=O)N2CN3C4C5N(C3=O)CN3C(=O)N6C7C3N3CN5C(=O)N4CN4C2C2N1CN1C5N(C(=O)N8CN9C%10C%11N(CN%12C(=O)N(C6)C6N(CN7C3=O)C(=O)N(CN%11C9=O)C%126)C(=O)N%10CN(C58)C1=O)CN2C4=O.[O-]C(=O)c1ccc(cc1)c1cc(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c1.[Cs+].O.C1(=O)N2CN3C4C5N(C3=O)CN3C(=O)N6C7C3N3CN5C(=O)N4CN4C2C2N1CN1C5N(C(=O)N8CN9C%10C%11N(CN%12C(=O)N(C6)C6C%12N(C(=O)N6CN7C3=O)CN%11C9=O)C(=O)N%10CN(C58)C1=O)CN2C4=O.C1(=O)N2CN3C4C5N(C3=O)CN3C(=O)N6C7C3N3CN5C(=O)N4CN4C2C2N1CN1C5N(C(=O)N8CN9C%10C%11N(CN%12C(=O)N(C6)C6C%12N(C(=O)N6CN7C3=O)CN%11C9=O)C(=O)N%10CN(C58)C1=O)CN2C4=O.[Cs+].O.[Cs+].O.O=C([O-])c1ccc(cc1)c1cc(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c1.[Cs+].O.[Cs+].O.[Cs+].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 | 22.309 ± 0.005 Å |
| b | 22.309 ± 0.005 Å |
| c | 42.278 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 18222 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1909 |
| Residual factor for significantly intense reflections | 0.1267 |
| Weighted residual factors for significantly intense reflections | 0.2794 |
| Weighted residual factors for all reflections included in the refinement | 0.2962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| Diffraction radiation wavelength | 0.71069 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. |
4122972.cif |
| 127674 | 2014-11-21 | cif/ Adding structures of 4122970, 4122971, 4122972 via cif-deposit CGI script. |
4122972.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.