Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4349579
Preview
| Coordinates | 4349579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 O S3 |
|---|---|
| Calculated formula | C11 H14 O S3 |
| SMILES | S1C(=O)Sc2c1sc(C(C)C)c2C(C)C |
| Title of publication | Gold and nickel alkyl substituted bis-thiophenedithiolene complexes: anionic and neutral forms |
| Authors of publication | Andrade, Marta M.; Silva, Rafaela A. L.; Santos, Isabel C.; Lopes, Elsa B.; Rabaça, Sandra; Pereira, Laura C. J.; Coutinho, Joana T.; Telo, João P.; Rovira, Concepció; Almeida, Manuel; Belo, Dulce |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 270 |
| a | 8.3881 ± 0.0003 Å |
| b | 9.2948 ± 0.0005 Å |
| c | 15.6577 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1220.76 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
4349579.cif |
| 234898 | 2019-11-23 | cif/ Adding structures of 4349579, 4349580, 4349581, 4349582, 4349583, 4349584, 4349585, 4349586, 4349587 via cif-deposit CGI script. |
4349579.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.