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Information card for entry 7154673
Preview
| Coordinates | 7154673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H23 I2 Mn N5 O2 |
|---|---|
| Calculated formula | C13 H23 I2 Mn N5 O2 |
| SMILES | [Mn]1234(I)([N]5=Cc6[n]4c(C=[N]3CC[NH]2CC[NH]1CC5)ccc6)[OH2].[I-].O |
| Title of publication | Metal complexes of pyridine-fused macrocyclic polyamines targeting the chemokine receptor CXCR4. |
| Authors of publication | Hamal, Sunil; D'huys, Thomas; Rowley, William F.; Vermeire, Kurt; Aquaro, Stefano; Frost, Brian J.; Schols, Dominique; Bell, Thomas W. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 42 |
| Pages of publication | 10517 - 10526 |
| a | 7.2796 ± 0.0001 Å |
| b | 27.9338 ± 0.0006 Å |
| c | 10.3113 ± 0.0002 Å |
| α | 90° |
| β | 106.824 ± 0.001° |
| γ | 90° |
| Cell volume | 2007.03 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154673.cif |
| 171356 | 2015-12-09 | cif/ Updating files of 7154673, 7154674, 7154675 Original log message: Adding full bibliography for 7154673--7154675.cif. |
7154673.cif |
| 153663 | 2015-08-26 | cif/ Adding structures of 7154673, 7154674, 7154675 via cif-deposit CGI script. |
7154673.cif |
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Users of the data should acknowledge the original authors of the
structural data.