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Information card for entry 4304403
Preview
| Coordinates | 4304403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [TcO3(bpza)] |
|---|---|
| Chemical name | (bis(pyrazol-1-yl)acetato-N,N',O)-trioxo-technetium(VII) |
| Formula | C8 H7 N4 O5 Tc |
| Calculated formula | C8 H7 N4 O5 Tc |
| SMILES | [Tc]12(OC(=O)C(n3[n]1ccc3)n1[n]2ccc1)(=O)(=O)=O |
| Title of publication | High-Valent Technetium Complexes with the [99TcO3]+ Core from in Situ Prepared Mixed Anhydrides of [99TcO4]- and Their Reactivities |
| Authors of publication | Yuji Tooyama; Henrik Braband; Bernhard Spingler; Ulrich Abram; Roger Alberto |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 257 - 264 |
| a | 11.7406 ± 0.0012 Å |
| b | 8.1846 ± 0.0008 Å |
| c | 11.3273 ± 0.0009 Å |
| α | 90° |
| β | 91.119 ± 0.011° |
| γ | 90° |
| Cell volume | 1088.26 ± 0.18 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4304403.cif |
| 179082 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/44. |
4304403.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304403.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304403.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304403.cif |
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Users of the data should acknowledge the original authors of the
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