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Information card for entry 1505043
Preview
| Coordinates | 1505043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (hapto^6^-p-Cymene){6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride water solvate |
|---|---|
| Formula | C32 H32.5 Cl2 N4 O0.25 Os |
| Calculated formula | C32 H32 Cl2 N4 O0.25 Os |
| SMILES | CC([c]12[cH]3[Os]45672([cH]1[cH]5[c]7([cH]34)C)(Cl)[N](=C1Nc2ccccc2c2c(C1)c1ccccc1[nH]2)/Cc1n6cccc1)C.O.[Cl-] |
| Title of publication | Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy. |
| Authors of publication | Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2007 |
| Journal volume | 50 |
| Journal issue | 25 |
| Pages of publication | 6343 - 6355 |
| a | 13.958 ± 0.0007 Å |
| b | 14.0949 ± 0.0007 Å |
| c | 18.3531 ± 0.0009 Å |
| α | 96.749 ± 0.003° |
| β | 108.022 ± 0.003° |
| γ | 102.05 ± 0.003° |
| Cell volume | 3292.9 ± 0.3 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 | 0.1199 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.1934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505043.cif |
| 132762 | 2015-03-04 | Fixing some Z values and formulae |
1505043.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505043.cif |
| 45300 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505043 via cif-deposit CGI script. |
1505043.cif |
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