Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1568506
Preview
| Coordinates | 1568506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H120 N16 O23 V6 |
|---|---|
| Calculated formula | C72 H120 N16 O23 V6 |
| SMILES | [N+](CCCC)(CCCC)(CCCC)CCCC.N(C(=O)C)(C)C.[O]12[V]345(=O)O[V]678([O]9[V]%10%11%12([O]%13[V]%14([O]6CC(NC(=O)c6cc(n%15cccn%15)nc(c6)n6cccn6)(C%13)C9)([O]647%11[V]1([O]1[V]6([O]3CC(NC(=O)c3cc(n4cccn4)nc(c3)n3cccn3)(C2)C1)(O%10)(O%14)=O)(=O)(O%12)O8)(=O)O5)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.N(C(=O)C)(C)C |
| Title of publication | Redox and guest tunable spin-crossover properties in a polymeric polyoxometalate. |
| Authors of publication | Palacios-Corella, Mario; García-López, Víctor; Waerenborgh, Joao Carlos; Vieira, Bruno J. C.; Mínguez Espallargas, Guillermo; Clemente-León, Miguel; Coronado, Eugenio |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 3048 - 3055 |
| a | 17.1948 ± 0.0003 Å |
| b | 15.4967 ± 0.0002 Å |
| c | 18.288 ± 0.0004 Å |
| α | 90° |
| β | 116.713 ± 0.003° |
| γ | 90° |
| Cell volume | 4352.96 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283189 (current) | 2023-05-05 | cif/ Updating files of 1568503, 1568504, 1568505, 1568506 Original log message: Adding full bibliography for 1568503--1568506.cif. |
1568506.cif |
| 281097 | 2023-02-23 | cif/ Adding structures of 1568503, 1568504, 1568505, 1568506 via cif-deposit CGI script. |
1568506.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.