Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7230094
Preview
| Coordinates | 7230094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | SuperNova |
|---|---|
| Formula | C62 H42 Cu6 N14 O12 |
| Calculated formula | C62 H42 Cu6 N14 O12 |
| SMILES | [Cu]12([O]=C3N4[Cu]5([O]=C(N24)c2c(O1)cccc2)[O]=C1c2ccccc2O[Cu]2(N1N5C(=[O]2)c1nc(C2N4[Cu]5([O]=C6c7ccccc7O[Cu]7(N6N5C(=[O]7)c5nc3ccc5)[n]3ccccc3)[O]=C3N4[Cu]([O]=2)(Oc2ccccc32)[n]2ccccc2)ccc1)[n]1ccccc1)[n]1ccccc1 |
| Title of publication | A family of 3d metal clusters based on N–N single bonds bridged quasi-linear trinuclear cores: the Mn analogue displaying single-molecule magnet behavior |
| Authors of publication | Wang, Kai; Tang, Shen; Hu, Zhao-Bo; Zou, Hua-Hong; Wang, Xiao-Lu; Li, Yan; Zhang, Shu-Hua; Chen, Zi-Lu; Liang, Fu-Pei |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 6218 |
| a | 11.969 ± 0.0006 Å |
| b | 14.4468 ± 0.0006 Å |
| c | 17.6248 ± 0.0009 Å |
| α | 89.892 ± 0.004° |
| β | 73.514 ± 0.004° |
| γ | 82.879 ± 0.004° |
| Cell volume | 2898 ± 0.2 Å3 |
| Cell temperature | 150.15 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230094.cif |
| 206293 | 2018-02-08 | cif/ Adding structures of 7230092, 7230093, 7230094, 7230095 via cif-deposit CGI script. |
7230094.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.