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Information card for entry 1516542
Preview
| Coordinates | 1516542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H62 N8 O11 P2 Ru2 |
|---|---|
| Calculated formula | C50 H62 N8 O11 P2 Ru2 |
| SMILES | [Ru]123456([P]78CN9CN(C7)CN(C8)C9)(OC(=O)C(=O)O1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)CCC(=O)N[C@H](c1ccccc1)[C@H](NC(=O)CC[c]12[Ru]34567([P]89CN%10CN(C8)CN(C9)C%10)(OC(=O)C(=O)O3)[cH]1[cH]4[c]5([cH]6[cH]27)C)c1ccccc1)C.[Ru]123456([P]78CN9CN(C7)CN(C8)C9)(OC(=O)C(=O)O1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)CCC(=O)N[C@@H](c1ccccc1)[C@@H](NC(=O)CC[c]12[Ru]34567([P]89CN%10CN(C8)CN(C9)C%10)(OC(=O)C(=O)O3)[cH]1[cH]4[c]5([cH]6[cH]27)C)c1ccccc1)C.O.O |
| Title of publication | Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics |
| Authors of publication | Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2536 |
| a | 13.7555 ± 0.0004 Å |
| b | 14.6826 ± 0.0005 Å |
| c | 16.8467 ± 0.0004 Å |
| α | 70.736 ± 0.003° |
| β | 76.491 ± 0.002° |
| γ | 64.286 ± 0.003° |
| Cell volume | 2877.47 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516542.cif |
| 176729 | 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. |
1516542.cif |
| 116026 | 2014-06-06 | cif/ Adding structures of 1516539, 1516540, 1516541, 1516542 via cif-deposit CGI script. |
1516542.cif |
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Users of the data should acknowledge the original authors of the
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