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Information card for entry 4069889
Preview
| Coordinates | 4069889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Chlorido[2-methyl-3-(oxo-kappaO)-pyran-4-(1H)-thionato-kappaS] (hapto^6^-p-cymene)ruthenium(II) |
|---|---|
| Formula | C16 H19 Cl O2 Ru S |
| Calculated formula | C16 H19 Cl O2 Ru S |
| SMILES | [Ru]123456([S]=C7C(=C(OC=C7)C)O1)(Cl)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C |
| Title of publication | From Pyrone to Thiopyrone Ligands−Rendering Maltol-Derived Ruthenium(II)−Arene Complexes That Are Anticancer Active in Vitro |
| Authors of publication | Kandioller, Wolfgang; Hartinger, Christian G.; Nazarov, Alexey A.; Kuznetsov, Maxim L.; John, Roland O.; Bartel, Caroline; Jakupec, Michael A.; Arion, Vladimir B.; Keppler, Bernhard K. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 15 |
| Pages of publication | 4249 |
| a | 8.3191 ± 0.0002 Å |
| b | 14.8407 ± 0.0004 Å |
| c | 12.9576 ± 0.0003 Å |
| α | 90° |
| β | 99.769 ± 0.001° |
| γ | 90° |
| Cell volume | 1576.56 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0215 |
| Residual factor for significantly intense reflections | 0.0175 |
| Weighted residual factors for significantly intense reflections | 0.0413 |
| Weighted residual factors for all reflections included in the refinement | 0.0432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178587 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/98. |
4069889.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069889.cif |
| 40499 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069889 via cif-deposit CGI script. |
4069889.cif |
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Users of the data should acknowledge the original authors of the
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