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Information card for entry 1502625
Preview
| Coordinates | 1502625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23.6 H23 Br0.2 F2.4 N7 O8.6 Re |
|---|---|
| Calculated formula | C23.6 H23 Br0.2 F2.4 N7 O8.6 Re |
| SMILES | [Re]12(C#[O])(C#[O])(C#[O])[n]3c(cn([C@@H]4[C@@H](CO)O[C@H](C4)N4C(=O)NC(=O)C(C)=C4)n3)C[NH]1Cc1cccc[n]21.C(C(F)(F)F)(=O)[O-] |
| Title of publication | Charge dependent substrate activity of C3' and N3 functionalized, organometallic technetium and rhenium-labeled thymidine derivatives toward human thymidine kinase 1. |
| Authors of publication | Struthers, Harriet; Viertl, David; Kosinski, Marek; Spingler, Bernhard; Buchegger, Franz; Schibli, Roger |
| Journal of publication | Bioconjugate chemistry |
| Year of publication | 2010 |
| Journal volume | 21 |
| Journal issue | 4 |
| Pages of publication | 622 - 634 |
| a | 8.00672 ± 0.00011 Å |
| b | 15.303 ± 0.0003 Å |
| c | 23.6473 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2897.43 ± 0.08 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections included in the refinement | 0.0523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1502625.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502625.cif |
| 35918 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502625 via cif-deposit CGI script. |
1502625.cif |
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Users of the data should acknowledge the original authors of the
structural data.