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Information card for entry 7154674
Preview
| Coordinates | 7154674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H56 Cl4 Mn2 N14 O1.5 |
|---|---|
| Calculated formula | C32 H56 Cl4 Mn2 N14 O1.5 |
| 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 | 14.5669 ± 0.0009 Å |
| b | 18.4411 ± 0.001 Å |
| c | 15.6178 ± 0.0007 Å |
| α | 90° |
| β | 90.728 ± 0.002° |
| γ | 90° |
| Cell volume | 4195.1 ± 0.4 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.117 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7154674.cif |
| 176428 | 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. |
7154674.cif |
| 171356 | 2015-12-09 | cif/ Updating files of 7154673, 7154674, 7154675 Original log message: Adding full bibliography for 7154673--7154675.cif. |
7154674.cif |
| 153663 | 2015-08-26 | cif/ Adding structures of 7154673, 7154674, 7154675 via cif-deposit CGI script. |
7154674.cif |
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Users of the data should acknowledge the original authors of the
structural data.