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Information card for entry 4335644
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| Coordinates | 4335644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cinoxacinato(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'') ruthenium(II) hexafluorophosphate ethanol solvate |
|---|---|
| Chemical name | (1-ethyl-4-oxo-1,4-dihydro-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylato-κ^2^O,O) (dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate ethanol solvate' |
| Formula | C22 H33 F6 N2 O7 P Ru S4 |
| Calculated formula | C22 H33 F6 N2 O7 P Ru S4 |
| SMILES | [Ru]123([S]4CC[S]1CC[S]2CC4)([S](=O)(C)C)OC(=O)c1nn(CC)c2c(cc4OCOc4c2)c1=[O]3.[P](F)(F)(F)(F)(F)[F-].OCC |
| Title of publication | New Uses for Old Drugs: Attempts to Convert Quinolone Antibacterials into Potential Anticancer Agents Containing Ruthenium |
| Authors of publication | Jakob Kljun; Ioannis Bratsos; Enzo Alessio; George Psomas; Urška Repnik; Miha Butinar; Boris Turk; Iztok Turel |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 9039 - 9052 |
| a | 11.1562 ± 0.0002 Å |
| b | 17.8934 ± 0.0004 Å |
| c | 15.5908 ± 0.0003 Å |
| α | 90° |
| β | 102.354 ± 0.0012° |
| γ | 90° |
| Cell volume | 3040.21 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179459 (current) | 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 4/33/56. |
4335644.cif |
| 101579 | 2014-02-14 | cif/ Adding structures of 4335644 via cif-deposit CGI script. |
4335644.cif |
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