Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516541
Preview
| Coordinates | 1516541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H68 N8 O14 P2 Ru2 |
|---|---|
| Calculated formula | C50 H68 N8 O14 P2 Ru2 |
| SMILES | [Ru]123456([P]78CN9CN(C8)CN(C7)C9)(OC(=O)C(=O)O1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)CCC(=O)N[C@H](c1ccccc1)[C@@H](NC(=O)CC[c]12[cH]3[Ru]45671([P]18CN9CN(C1)CN(C8)C9)(OC(=O)C(=O)O4)[c]([cH]35)([cH]7[cH]26)C)c1ccccc1)C.O.O.O.O |
| Title of publication | Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics |
| Authors of publication | Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2536 |
| a | 9.8881 ± 0.0008 Å |
| b | 12.5811 ± 0.0009 Å |
| c | 12.6829 ± 0.001 Å |
| α | 72.028 ± 0.007° |
| β | 67.58 ± 0.007° |
| γ | 67.069 ± 0.007° |
| Cell volume | 1319.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516541.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516541.cif |
| 116026 | 2014-06-06 | cif/ Adding structures of 1516539, 1516540, 1516541, 1516542 via cif-deposit CGI script. |
1516541.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.