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Information card for entry 7219638
Preview
| Coordinates | 7219638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H30 Br3 Cl3 Mn N3 O3 |
|---|---|
| Calculated formula | C42 H30 Br3 Cl3 Mn N3 O3 |
| SMILES | Brc1ccc2O[Mn]34(Oc5ccc(Br)cc5C=[N]3Cc3ccc(Cl)cc3)([N](Cc3ccc(Cl)cc3)=Cc3c(ccc(Br)c3)O4)[N](Cc3ccc(Cl)cc3)=Cc2c1 |
| Title of publication | Mononuclear manganese (III) complexes of bidentate NO donor Schiff base ligands: synthesis, structural characterization, magnetic and catecholase studies |
| Authors of publication | Mahammad, Ali; Dutta, Arpan; Biswas, Surajit; Dolai, Malay; shaw, Bikash kumar; saha, Shyamal Kumar; Mondal, Abhishake |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.8296 ± 0.0015 Å |
| b | 12.345 ± 0.002 Å |
| c | 20.44 ± 0.004 Å |
| α | 76.581 ± 0.005° |
| β | 85.576 ± 0.006° |
| γ | 70.17 ± 0.005° |
| Cell volume | 2038.7 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1199 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1471 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219638.cif |
| 180527 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96. |
7219638.cif |
| 132357 | 2015-02-24 | cif/ Adding structures of 7219636, 7219637, 7219638 via cif-deposit CGI script. |
7219638.cif |
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Users of the data should acknowledge the original authors of the
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