Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4304773
Preview
| Coordinates | 4304773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [{ReOCl(Et2tcbPy)}2O] |
|---|---|
| Chemical name | mu-Oxobis[chloro(N-(N',N'-diethylaminothiocarbonyl) -N'-picolylbenzamidinato)oxorhenium(V)] |
| Formula | C36 H42 Cl2 N8 O3 P0 Re2 S2 |
| Calculated formula | C36 H42 Cl2 N8 O3 Re2 S2 |
| SMILES | C1(=NC(=[N]2[Re](S1)(=O)(O[Re]13(Cl)([N](=C(N=C(N(CC)CC)S1)c1ccccc1)Cc1cccc[n]31)=O)(Cl)[n]1c(C2)cccc1)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 | 10.0027 ± 0.001 Å |
| b | 10.63 ± 0.001 Å |
| c | 19.441 ± 0.002 Å |
| α | 90° |
| β | 99.538 ± 0.01° |
| γ | 90° |
| Cell volume | 2038.6 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| 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. |
4304773.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. |
4304773.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304773.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304773.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304773.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.