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Information card for entry 4309911
Preview
| Coordinates | 4309911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Cl4 Fe I N2 S4 |
|---|---|
| Calculated formula | C16 H14 Cl4 Fe I N2 S4 |
| SMILES | [I+](=S=C1Sc2c(N1C)cccc2)=S=C1Sc2c(N1C)cccc2.[Fe](Cl)(Cl)(Cl)[Cl-] |
| Title of publication | Synthesis, Structural Characterization, and Computational Studies of Novel Diiodine Adducts with the Heterocyclic Thioamides N-Methylbenzothiazole-2-thione and Benzimidazole-2-thione: Implications with the Mechanism of Action of Antithyroid Drugs |
| Authors of publication | Ghada J. Corban; Sotiris K. Hadjikakou; Nick Hadjiliadis; Maciej Kubicki; Edward R. T. Tiekink; Ian S. Butler; Evangelos Drougas; Agnie M. Kosmas |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8617 - 8627 |
| a | 35.781 ± 0.002 Å |
| b | 7.4761 ± 0.0005 Å |
| c | 18.4677 ± 0.0012 Å |
| α | 90° |
| β | 107.219 ± 0.001° |
| γ | 90° |
| Cell volume | 4718.7 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179137 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99. |
4309911.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309911.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309911.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309911.cif |
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Users of the data should acknowledge the original authors of the
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