Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7053172
Preview
| Coordinates | 7053172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H39 Cl13 Ru2 S3 |
|---|---|
| Calculated formula | C40 H39 Cl13 Ru2 S3 |
| SMILES | [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Ru]1723456[S](c2cc(cc(c2)Cl)Cl)[Ru]23456([c]8([cH]6[cH]5[c]4([cH]3[cH]28)C)C(C)C)([S]1c1cc(cc(c1)Cl)Cl)[S]7c1cc(cc(c1)Cl)Cl)C)C(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-] |
| Title of publication | Highly cytotoxic diruthenium trithiolato complexes of the type [(η6-p-MeC6H4Pri)2Ru2(μ2-SR)3]+: synthesis, characterization, molecular structure and in vitro anticancer activity |
| Authors of publication | Giannini, Federico; Paul, Lydia E. H.; Furrer, Julien; Therrien, Bruno; Süss-Fink, Georg |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 11 |
| Pages of publication | 3503 |
| a | 13.2082 ± 0.0005 Å |
| b | 13.1769 ± 0.0004 Å |
| c | 28.5766 ± 0.0009 Å |
| α | 90° |
| β | 92.029 ± 0.003° |
| γ | 90° |
| Cell volume | 4970.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1153 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053172.cif |
| 180085 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31. |
7053172.cif |
| 90677 | 2013-11-18 | cif/ Adding structures of 7053171, 7053172 via cif-deposit CGI script. |
7053172.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.