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Information card for entry 1520062
Preview
| Coordinates | 1520062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H23 F12 N14 O0.5 P2 Ru |
|---|---|
| Calculated formula | C40 H23 F12 N14 O0.5 P2 Ru |
| SMILES | [Ru]123([n]4ccnc5c4c4[n]2ccnc4cc5)([n]2c4c5[n]1ccnc5ccc4ncc2)[n]1c2c(ccc1)c1nc4c(nc1c1c2[n]3ccc1)c1nccnc1cc4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O |
| Title of publication | Detailed Biological Profiling of a Photoactivated and Apoptosis Inducing pdppz Ruthenium(II) Polypyridyl Complex in Cancer Cells. |
| Authors of publication | Cloonan, Suzanne M.; Elmes, Robert B. P.; Erby, MariaLuisa; Bright, Sandra A.; Poynton, Fergus E.; Nolan, Derek E.; Quinn, Susan J.; Gunnlaugsson, Thorfinnur; Williams, D. Clive |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2015 |
| Journal volume | 58 |
| Journal issue | 11 |
| Pages of publication | 4494 - 4505 |
| a | 9.2489 ± 0.0003 Å |
| b | 12.1579 ± 0.0004 Å |
| c | 18.0824 ± 0.0006 Å |
| α | 82.455 ± 0.002° |
| β | 82.843 ± 0.002° |
| γ | 81.221 ± 0.002° |
| Cell volume | 1980.72 ± 0.11 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520062.cif |
| 141361 | 2015-07-09 | cif/ Updating files of 1520062 Original log message: Adding full bibliography for 1520062.cif. |
1520062.cif |
| 137499 | 2015-05-29 | cif/ Adding structures of 1520062 via cif-deposit CGI script. |
1520062.cif |
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Users of the data should acknowledge the original authors of the
structural data.