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Information card for entry 7209325
Preview
| Coordinates | 7209325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 Mn N10 O2 S2 |
|---|---|
| Calculated formula | C12 H12 Mn N10 O2 S2 |
| SMILES | [OH2][Mn](N=C=S)([n]1cnn2c1nccc2)([OH2])(N=C=S)[n]1cnn2cccnc12 |
| Title of publication | Influence of Pseudohalide Ligands on the Structural Versatility and Properties of Novel Ternary Metal Complexes with 1,2,4-Triazolo[1,5-a]pyrimidine |
| Authors of publication | Ana B. Caballero; Antonio Rodríguez-Diéguez; Elisa Barea; Miguel Quirós; Juan M. Salas |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Pages of publication | 3038 - 3045 |
| a | 8.6882 ± 0.0007 Å |
| b | 12.6477 ± 0.001 Å |
| c | 9.0639 ± 0.0007 Å |
| α | 90° |
| β | 111.736 ± 0.001° |
| γ | 90° |
| Cell volume | 925.18 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0316 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209325.cif |
| 180424 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/93. |
7209325.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209325.cif |
| 82107 | 2013-04-23 | cif/ Adding structures of 7209325 via cif-deposit CGI script. |
7209325.cif |
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Users of the data should acknowledge the original authors of the
structural data.