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Information card for entry 1518715
Preview
| Coordinates | 1518715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Dichlorido(1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane)(h6-N-benzylacetamide)ruthenium(II) |
|---|---|
| Formula | C15 H23 Cl2 N4 O P Ru |
| Calculated formula | C15 H23 Cl2 N4 O P Ru |
| SMILES | [Ru]12345(Cl)(Cl)([P]67CN8CN(C6)CN(C7)C8)[c]6([cH]1[cH]2[cH]3[cH]4[cH]56)CNC(=O)C |
| Title of publication | Target profiling of an antimetastatic RAPTA agent by chemical proteomics: relevance to the mode of action |
| Authors of publication | Babak, Maria V.; Meier, Samuel M.; Huber, Kilian V. M.; Reynisson, Jóhannes; Legin, Anton A.; Jakupec, Michael A.; Roller, Alexander; Stukalov, Alexey; Gridling, Manuela; Bennett, Keiryn L.; Colinge, Jacques; Berger, Walter; Dyson, Paul J.; Superti-Furga, Giulio; Keppler, Bernhard K.; Hartinger, Christian G. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2449 |
| a | 10.5379 ± 0.0005 Å |
| b | 12.8283 ± 0.0006 Å |
| c | 13.7451 ± 0.0007 Å |
| α | 100.766 ± 0.002° |
| β | 97.279 ± 0.002° |
| γ | 91.491 ± 0.002° |
| Cell volume | 1808.34 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0236 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1518715.cif |
| 134899 | 2015-04-06 | cif/ Updating files of 1518714, 1518715 Original log message: Adding full bibliography for 1518714--1518715.cif. |
1518715.cif |
| 131614 | 2015-02-10 | cif/ Adding structures of 1518714, 1518715 via cif-deposit CGI script. |
1518715.cif |
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