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Information card for entry 4121180
Preview
| Coordinates | 4121180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [TcO2(L3)2](PF6)x2.6H2O |
|---|---|
| Formula | C22 H37.2 F6 N8 O4.6 P Tc |
| Calculated formula | C22 H37.2 F6 N8 O4.6 P Tc |
| Title of publication | Toward Organometallic 99mTc Imaging Agents: Synthesis of Water-Stable 99Tc-NHC Complexes |
| Authors of publication | Michael Benz; Bernhard Spingler; Roger Alberto; Henrik Braband |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 17566 - 17572 |
| a | 8.6324 ± 0.0002 Å |
| b | 9.6076 ± 0.0003 Å |
| c | 18.6505 ± 0.0005 Å |
| α | 86.566 ± 0.002° |
| β | 80.875 ± 0.002° |
| γ | 88.031 ± 0.002° |
| Cell volume | 1524.01 ± 0.07 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121180.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121180.cif |
| 107357 | 2014-03-18 | cif/ Adding structures of 4121180 via cif-deposit CGI script. |
4121180.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.