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Information card for entry 4325451
Preview
| Coordinates | 4325451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(py)4TcO2][Cl].2H2O |
|---|---|
| Formula | C20 H24 Cl O4 Tc n4 |
| Calculated formula | C20 H24 Cl N4 O4 Tc |
| SMILES | [Tc](=O)(=O)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[Cl-].O.O |
| Title of publication | Electronic and Molecular Structures of trans-Dioxotechnetium(V) Polypyridyl Complexes in the Solid State |
| Authors of publication | Sayandev Chatterjee; Andrew S. Del Negro; Zheming Wang; Matthew K. Edwards; Frances N. Skomurski; Sean E. Hightower; Jeanette A. Krause; Brendan Twamley; B. Patrick Sullivan; Christian Reber; William R. Heineman; Carl J. Seliskar; Samuel A. Bryan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 5815 - 5823 |
| a | 13.4168 ± 0.0004 Å |
| b | 11.9421 ± 0.0004 Å |
| c | 15.331 ± 0.0005 Å |
| α | 90° |
| β | 115.484 ± 0.001° |
| γ | 90° |
| Cell volume | 2217.41 ± 0.12 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0228 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0543 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4325451.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325451.cif |
| 44521 | 2012-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4325451 via cif-deposit CGI script. |
4325451.cif |
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Users of the data should acknowledge the original authors of the
structural data.