Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7705897
Preview
| Coordinates | 7705897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H42 Co2 N4 O9 S2 |
|---|---|
| Calculated formula | C33 H42 Co2 N4 O9 S2 |
| SMILES | [Co]1234([O]5[Co]([O]1c1c(C[NH]4CC(C[NH]3Cc3c5c(OCC)ccc3)(C)C)cccc1OCC)([O]=C(O2)c1cc(N(=O)=O)ccc1)N=C=S)[O]=S(C)C |
| Title of publication | Field-induced single molecule magnet behavior of a dinuclear cobalt(II) complex: a combined experimental and theoretical study. |
| Authors of publication | Banerjee, Abhisek; Banerjee, Snehasis; Gómez García, Carlos J; Benmansour, Samia; Chattopadhyay, Shouvik |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 46 |
| Pages of publication | 16778 - 16790 |
| a | 11.223 ± 0.011 Å |
| b | 20.076 ± 0.019 Å |
| c | 17.196 ± 0.017 Å |
| α | 90° |
| β | 102.05 ± 0.03° |
| γ | 90° |
| Cell volume | 3789 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1129 |
| Residual factor for significantly intense reflections | 0.0895 |
| Weighted residual factors for significantly intense reflections | 0.2464 |
| Weighted residual factors for all reflections included in the refinement | 0.2752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7705897.cif |
| 259700 | 2020-12-09 | cif/ Adding structures of 7705896, 7705897 via cif-deposit CGI script. |
7705897.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.