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Information card for entry 1519737
Preview
| Coordinates | 1519737.cif |
|---|---|
| External links | PubChem |
| Formula | C44 H36 Cl4 Mn2 N16 O16 |
|---|---|
| Calculated formula | C44 H36 Cl4 Mn2 N16 O16 |
| SMILES | [Mn]12345[n]6ccccc6c6[n]3c(ccc6)C(N)=[N]4[N]3[Mn]467([n]8ccccc8c8[n]4c(ccc8)C(N)=[N]6[N]1=C(N)c1[n]2c(ccc1)c1[n]5cccc1)[n]1c(C=3N)cccc1c1[n]7cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | C44H36Cl4Mn2N16O16 |
| 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 | 991 |
| a | 17.335 ± 0.003 Å |
| b | 12.828 ± 0.002 Å |
| c | 23.107 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5138.4 ± 1.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
1519737.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. |
1519737.cif |
| 136956 | 2015-05-19 | cif/ Adding structures of 1519737 via cif-deposit CGI script. |
1519737.cif |
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Users of the data should acknowledge the original authors of the
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