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Information card for entry 1519610
Preview
| Coordinates | 1519610.cif |
|---|---|
| External links | PubChem |
| Formula | C49 H52 Cl2 Mn N24 O11 |
|---|---|
| Calculated formula | C49 H52 Cl2 Mn N24 O11 |
| SMILES | [Mn]1234([N](=C(c5cccc(c6cccc(C(N)=NN=C(N)c7ccccn7)[n]26)[n]15)N)N=C(N)c1ccccn1)[N](=C(c1cccc(c2cccc(C(N)=NN=C(N)c5ccccn5)[n]42)[n]31)N)N=C(N)c1ccccn1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.CO |
| Title of publication | C49H52Cl2MnN24O11 |
| Authors of publication | Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2004 |
| Pages of publication | 994 |
| a | 11.9934 ± 0.0019 Å |
| b | 13.9655 ± 0.0013 Å |
| c | 17.1114 ± 0.0008 Å |
| α | 93.943 ± 0.007° |
| β | 105.572 ± 0.009° |
| γ | 90.99 ± 0.012° |
| Cell volume | 2752.4 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
1519610.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. |
1519610.cif |
| 136218 | 2015-05-13 | cif/ Adding structures of 1519610 via cif-deposit CGI script. |
1519610.cif |
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Users of the data should acknowledge the original authors of the
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