Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4337552
Preview
| Coordinates | 4337552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H172 Cl8 N32 Ni2 O76 |
|---|---|
| Calculated formula | C48 H48 Cl8 N32 Ni2 O16 |
| SMILES | [Ni](Cl)(Cl)([Cl-])[Cl-].[Ni](Cl)(Cl)([Cl-])[Cl-].C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C4C7N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N(C5)C5C%16N(C(=O)N5CN6C1=O)CN1C%15C%14N(C1=O)CN1C%13C%12N(C1=O)CN1C%11C%10N(C1=O)CN1C9C8N(C1=O)CN7C3=O)C(=O)N4C2 |
| Title of publication | Tetrachloridometallate dianion-induced cucurbit[8]uril supramolecular assemblies with large channels and their potential applications for extraction coating on solid-phase microextraction fibers. |
| Authors of publication | Ji, Ning-Ning; Cheng, Xiao-Jie; Zhao, Yi; Liang, Li-Li; Ni, Xin-Long; Xiao, Xin; Zhu, Qian-Jiang; Xue, Sai-Feng; Dong, Nan; Tao, Zhu |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 1 |
| Pages of publication | 21 - 23 |
| a | 17.659 ± 0.004 Å |
| b | 21.661 ± 0.005 Å |
| c | 30.507 ± 0.008 Å |
| α | 90° |
| β | 98.17 ± 0.004° |
| γ | 90° |
| Cell volume | 11551 ± 5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1187 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.826 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179478 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/75. |
4337552.cif |
| 106461 | 2014-03-15 | cif/ Adding structures of 4337551, 4337552, 4337553, 4337554 via cif-deposit CGI script. |
4337552.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.