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Information card for entry 1503671
Preview
| Coordinates | 1503671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H22 Ga N11 O4 S2 |
|---|---|
| Calculated formula | C16 H22 Ga N11 O4 S2 |
| SMILES | [Ga]1234(SC(=N[N]2=Cc2[n]1cccc2N)N)SC(=N[N]4=Cc1[n]3cccc1N)N.O=N(=O)[O-].OCC |
| Title of publication | Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation. |
| Authors of publication | Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2009 |
| Journal volume | 52 |
| Journal issue | 16 |
| Pages of publication | 5032 - 5043 |
| a | 9.3441 ± 0.0007 Å |
| b | 9.7491 ± 0.001 Å |
| c | 12.9501 ± 0.0013 Å |
| α | 102.437 ± 0.006° |
| β | 95.239 ± 0.005° |
| γ | 96.569 ± 0.005° |
| Cell volume | 1136.26 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1081 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1503671.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503671.cif |
| 38971 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503670, 1503671, 1503672, 1503673 via cif-deposit CGI script. |
1503671.cif |
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Users of the data should acknowledge the original authors of the
structural data.