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Information card for entry 4309910
Preview
| Coordinates | 4309910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | N-methyl-benzothiazole-2-thione-di-iodine |
|---|---|
| Formula | C8 H7 I2 N S2 |
| Calculated formula | C8 H7 I2 N S2 |
| SMILES | I(I)=S=C1Sc2c(N1C)cccc2 |
| 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 | 12.5147 ± 0.0013 Å |
| b | 22.536 ± 0.003 Å |
| c | 4.2994 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1212.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1768 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections included in the refinement | 0.0456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.79 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4309910.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. |
4309910.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4309910.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309910.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309910.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). |
4309910.cif |
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Users of the data should acknowledge the original authors of the
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