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Information card for entry 4304771
Preview
| Coordinates | 4304771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [TcOCl(Et2tcbPhO)] |
|---|---|
| Chemical name | Chloro(N-(N',N'-diethylaminothiocarbonyl) -N'-(2-hydroxyphenyl)benzamidinato)oxotechnetium(V) |
| Formula | C18 H19 Cl N3 O2 S Tc |
| Calculated formula | C18 H19 Cl N3 O2 S Tc |
| SMILES | [Tc]12(=O)(Cl)SC(=NC(=[N]1c1ccccc1O2)c1ccccc1)N(CC)CC |
| Title of publication | Rhenium and Technetium Complexes with Tridentate N-[(N",N"-Dialkylamino)(thiocarbonyl)]-N'-substituted Benzamidine Ligands |
| Authors of publication | Nguyen Hung Huy; Jacqueline Grewe; Jennifer Schroer; Bernd Kuhn; Ulrich Abram |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 5136 - 5144 |
| a | 11.406 ± 0.001 Å |
| b | 12.8783 ± 0.001 Å |
| c | 13.0067 ± 0.001 Å |
| α | 90° |
| β | 93.062 ± 0.01° |
| γ | 90° |
| Cell volume | 1907.8 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1102 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4304771.cif |
| 179085 | 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 4/30/47. |
4304771.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304771.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304771.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304771.cif |
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