Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1508820
Preview
| Coordinates | 1508820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (OC-6-33)-Dichlorido(ethane-1,2-diamine)bis{(4-methoxy)-4- oxobutanoato}platinum(IV) |
|---|---|
| Formula | C12 H22 Cl2 N2 O8 Pt |
| Calculated formula | C12 H22 Cl2 N2 O8 Pt |
| SMILES | [Pt]1(Cl)(Cl)(OC(=O)CCC(=O)OC)(OC(=O)CCC(=O)OC)[NH2]CC[NH2]1 |
| Title of publication | Theoretical Investigations and Density Functional Theory Based Quantitative Structure-Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes. |
| Authors of publication | Varbanov, Hristo P.; Jakupec, Michael A.; Roller, Alexander; Jensen, Frank; Galanski, Markus; Keppler, Bernhard K. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2013 |
| Journal volume | 56 |
| Journal issue | 1 |
| Pages of publication | 330 - 344 |
| a | 8.2185 ± 0.0003 Å |
| b | 10.0375 ± 0.0004 Å |
| c | 12.4165 ± 0.0005 Å |
| α | 67.002 ± 0.003° |
| β | 71.136 ± 0.002° |
| γ | 84.577 ± 0.003° |
| Cell volume | 891.63 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0473 |
| Weighted residual factors for all reflections included in the refinement | 0.0486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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. |
1508820.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508820.cif |
| 73976 | 2013-02-21 | cif/ Adding structures of 1508820 via cif-deposit CGI script. |
1508820.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.