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Information card for entry 4084224
Preview
| Coordinates | 4084224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H24 I K N4 O6 Te |
|---|---|
| Calculated formula | C16 H24 I K N4 O6 Te |
| SMILES | [I-].[Te]1N=C(C(=N1)C#N)C#N.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6 |
| Title of publication | Coordination of Halide and Chalcogenolate Anions to Heavier 1,2,5-Chalcogenadiazoles: Experiment and Theory |
| Authors of publication | Semenov, Nikolay A.; Lonchakov, Anton V.; Pushkarevsky, Nikolay A.; Suturina, Elizaveta A.; Korolev, Valery V.; Lork, Enno; Vasiliev, Vladimir G.; Konchenko, Sergey N.; Beckmann, Jens; Gritsan, Nina P.; Zibarev, Andrey V. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 16 |
| Pages of publication | 4302 |
| a | 9.4 ± 0.002 Å |
| b | 26.632 ± 0.005 Å |
| c | 10.55 ± 0.002 Å |
| α | 90° |
| β | 112.15 ± 0.02° |
| γ | 90° |
| Cell volume | 2446.2 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1679 |
| Weighted residual factors for all reflections included in the refinement | 0.1919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084224.cif |
| 178731 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/42. |
4084224.cif |
| 123102 | 2014-09-06 | cif/ Updating files of 4084223, 4084224, 4084225, 4084226, 4084227 Original log message: Adding full bibliography for 4084223--4084227.cif. |
4084224.cif |
| 122158 | 2014-08-18 | cif/ Adding structures of 4084223, 4084224, 4084225, 4084226, 4084227 via cif-deposit CGI script. |
4084224.cif |
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