Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4345352
Preview
| Coordinates | 4345352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 Co N8 O2 S2 |
|---|---|
| Calculated formula | C10 H10 Co N8 O2 S2 |
| SMILES | [Co]([n]1c(=O)[nH]ccc1N)([n]1c(cc[nH]c1=O)N)(N=C=S)N=C=S |
| Title of publication | Cytosine Nucleobase Ligand: A Suitable Choice for Modulating Magnetic Anisotropy in Tetrahedrally Coordinated Mononuclear Co(II) Compounds. |
| Authors of publication | Bruno, Rosaria; Vallejo, Julia; Marino, Nadia; De Munno, Giovanni; Krzystek, J.; Cano, Joan; Pardo, Emilio; Armentano, Donatella |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 4 |
| Pages of publication | 1857 - 1864 |
| a | 7.752 ± 0.0004 Å |
| b | 8.79 ± 0.0004 Å |
| c | 12.3723 ± 0.0006 Å |
| α | 103.615 ± 0.002° |
| β | 96.61 ± 0.002° |
| γ | 101.962 ± 0.002° |
| Cell volume | 789.57 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.57 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4345352.cif |
| 192913 | 2017-03-04 | cif/ Adding structures of 4345352 via cif-deposit CGI script. |
4345352.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.