Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4335462
Preview
| Coordinates | 4335462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H6 N2 S3 |
|---|---|
| Calculated formula | C13 H6 N2 S3 |
| SMILES | S1c2c3cccnc3c3ncccc3c2SC1=S |
| Title of publication | Complexes with Redox-Active Ligands: Synthesis, Structure, and Electrochemical and Photophysical Behavior of the Ru(II) Complex with TTF-Annulated Phenanthroline |
| Authors of publication | Lawrence K. Keniley Jr.; Nathalie Dupont; Lipika Ray; Jie Ding; Kirill Kovnir; Jordan M. Hoyt; Andreas Hauser; Michael Shatruk |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 8040 - 8052 |
| a | 3.8512 ± 0.0013 Å |
| b | 10.297 ± 0.003 Å |
| c | 28.547 ± 0.009 Å |
| α | 90° |
| β | 91.511 ± 0.004° |
| γ | 90° |
| Cell volume | 1131.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4335462.cif |
| 179457 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54. |
4335462.cif |
| 101391 | 2014-02-13 | cif/ Adding structures of 4335462 via cif-deposit CGI script. |
4335462.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.