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Information card for entry 2105776
Preview
| Coordinates | 2105776.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C12 H8 I2 N2 S6 |
|---|---|
| Calculated formula | C12 H8 I2 N2 S6 |
| SMILES | N#CCCSC1=C(SCCC#N)SC(=C2SC(=C(S2)I)I)S1 |
| Title of publication | C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks |
| Authors of publication | Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 141 - 148 |
| a | 14.607 ± 0.0004 Å |
| b | 12.0315 ± 0.0003 Å |
| c | 20.9654 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3684.55 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105776.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105776.cif |
| 107919 | 2014-03-23 | cif/ hkl/ Adding structures of 2105776, 2105777, 2105778, 2105779 via cif-deposit CGI script. |
2105776.cif |
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Users of the data should acknowledge the original authors of the
structural data.