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Information card for entry 4304774
Preview
| Coordinates | 4304774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Et2tcbPhCOOH |
|---|---|
| Chemical name | N-(N',N'-diethylaminothiocarbonyl)-N'-(2-carboxyphenyl)benzamidine |
| Formula | C20 H25 N3 O3 S |
| Calculated formula | C20 H25 N3 O3 S |
| SMILES | S=C(/N=C(/Nc1ccccc1C(=O)O)c1ccccc1)N(CC)CC.CO |
| 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 | 21.356 ± 0.002 Å |
| b | 10.8093 ± 0.001 Å |
| c | 18.663 ± 0.002 Å |
| α | 90° |
| β | 102.368 ± 0.01° |
| γ | 90° |
| Cell volume | 4208.2 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1837 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
4304774.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4304774.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. |
4304774.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304774.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304774.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304774.cif |
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Users of the data should acknowledge the original authors of the
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