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Information card for entry 4335643
Preview
| Coordinates | 4335643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | nalidixicato(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate trihydrate |
|---|---|
| Chemical name | 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylato-κ^2^O,O)(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate trihydrate |
| Formula | C20 H35 F6 N2 O7 P Ru S4 |
| Calculated formula | C20 H35 F6 N2 O7 P Ru S4 |
| SMILES | [Ru]123([S](=O)(C)C)([S]4CC[S]2CC[S]1CC4)OC(=O)c1cn(c2nc(C)ccc2c1=[O]3)CC.[P](F)(F)(F)(F)(F)[F-].O.O.O |
| 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 | 8.223 ± 0.0002 Å |
| b | 9.0751 ± 0.0002 Å |
| c | 40.322 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3009.01 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P 21 c a |
| Hall space group symbol | P -2ac 2a |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
4335643.cif |
| 171653 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4. |
4335643.cif |
| 101578 | 2014-02-14 | cif/ Adding structures of 4335643 via cif-deposit CGI script. |
4335643.cif |
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