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Information card for entry 7060458
Preview
| Coordinates | 7060458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 N16 Ta2 |
|---|---|
| Calculated formula | C24 H24 N16 Ta2 |
| SMILES | [Ta]12345(n6[n]1ccc6)([n]1n2ccc1)[n]1n([Ta]26(n7[n]2ccc7)([n]2n6ccc2)([n]2n3ccc2)(n2[n]4ccc2)[n]2n5ccc2)ccc1 |
| Title of publication | Tantalum(iv) pyrazolate: new wine in the old wineskin |
| Authors of publication | Petrov, Pavel A.; Laricheva, Yuliya A.; Sukhikh, Taisiya S.; Sokolov, Maxim N. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 16 |
| Pages of publication | 7047 - 7051 |
| a | 8.4335 ± 0.0017 Å |
| b | 14.985 ± 0.003 Å |
| c | 22.574 ± 0.005 Å |
| α | 90° |
| β | 96.76 ± 0.03° |
| γ | 90° |
| Cell volume | 2833 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0276 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301852 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
7060458.cif |
| 264917 | 2021-05-05 | cif/ Updating files of 7060458 Original log message: Adding full bibliography for 7060458.cif. |
7060458.cif |
| 263102 | 2021-03-18 | cif/ Adding structures of 7060458 via cif-deposit CGI script. |
7060458.cif |
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Users of the data should acknowledge the original authors of the
structural data.