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Information card for entry 1506345
Preview
| Coordinates | 1506345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trans-[Dichlorotetraindazoleruthenium(III)]chloride methanol disolvate |
|---|---|
| Formula | C30 H32 Cl3 N8 O2 Ru |
| Calculated formula | C30 H32 Cl3 N8 O2 Ru |
| SMILES | [Ru](Cl)(Cl)([n]1[nH]c2c(c1)cccc2)([n]1[nH]c2c(c1)cccc2)([n]1[nH]c2c(c1)cccc2)[n]1[nH]c2c(c1)cccc2.[Cl-].CO.OC |
| Title of publication | Redox-active antineoplastic ruthenium complexes with indazole: correlation of in vitro potency and reduction potential. |
| Authors of publication | Jakupec, Michael A.; Reisner, Erwin; Eichinger, Anna; Pongratz, Martina; Arion, Vladimir B.; Galanski, Markus; Hartinger, Christian G.; Keppler, Bernhard K. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2005 |
| Journal volume | 48 |
| Journal issue | 8 |
| Pages of publication | 2831 - 2837 |
| a | 17.681 ± 0.004 Å |
| b | 11.082 ± 0.002 Å |
| c | 16.738 ± 0.003 Å |
| α | 90° |
| β | 102.46 ± 0.03° |
| γ | 90° |
| Cell volume | 3202.4 ± 1.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1506345.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506345.cif |
| 50241 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506345 via cif-deposit CGI script. |
1506345.cif |
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Users of the data should acknowledge the original authors of the
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