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Information card for entry 1519581
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| Coordinates | 1519581.cif |
|---|---|
| External links | PubChem |
| Formula | C36 H35 Cr N15 O5.5 |
|---|---|
| Calculated formula | C36 H35 Cr N15 O5.5 |
| SMILES | [Cr]123(n4nc(nc4c4[n]1cccc4)c1ncccc1)(n1nc(nc1c1[n]2cccc1)c1ncccc1)n1nc(nc1c1[n]3cccc1)c1ncccc1.O.O.O.O.O.O |
| Title of publication | C36H35CrN15O5.50 |
| Authors of publication | Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2003 |
| Pages of publication | 969 |
| a | 10.138 ± 0.002 Å |
| b | 11.861 ± 0.002 Å |
| c | 17.072 ± 0.003 Å |
| α | 105.284 ± 0.001° |
| β | 93.568 ± 0.001° |
| γ | 110.99 ± 0.0008° |
| Cell volume | 1820.7 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0902 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1519581.cif |
| 176429 | 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. |
1519581.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. |
1519581.cif |
| 136187 | 2015-05-13 | cif/ Adding structures of 1519581 via cif-deposit CGI script. |
1519581.cif |
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Users of the data should acknowledge the original authors of the
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