Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501428
Preview
| Coordinates | 4501428.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H54 K2 N24 O29 |
|---|---|
| Calculated formula | C42 H40 K2 N24 O27 |
| SMILES | [K]1234([OH2])([OH2])[O]=C5N6C7C8N5CN5C(=[O]1)N1C9C5N5CN8C8=[O][K]%10%11%12([OH2])[O]=C5N9CN5C9C%13N(C(=[O]2)N9C1)CN1C(=[O]3)N2C3C1N(CN%13C5=[O]%10)C(=[O]%11)N3CN1C3C(N(C(=[O]4)N3C2)C6)N(C1=[O]%12)CN78.O.O.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=O)=O)O.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol |
| Authors of publication | Chen, Kai; Feng, Xing; Liang, Li-Li; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5712 |
| a | 12.0327 ± 0.0018 Å |
| b | 16.188 ± 0.002 Å |
| c | 28.931 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5635.3 ± 1.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4501428.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501428.cif |
| 34896 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501419, 4501420, 4501421, 4501422, 4501423, 4501424, 4501425, 4501426, 4501427, 4501428, 4501429, 4501430 via cif-deposit CGI script. |
4501428.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.