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Information card for entry 7029370
Preview
| Coordinates | 7029370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H6 I2 S4 |
|---|---|
| Calculated formula | C9 H6 I2 S4 |
| SMILES | IC1=C(I)SC(S1)=C1SC2=C(S1)CCC2 |
| Title of publication | Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical IO halogen bond interactions. |
| Authors of publication | Shin, Kyoung-Soon; Jeannin, Olivier; Brezgunova, Mariya; Dahaoui, Slimane; Aubert, Emmanuel; Espinosa, Enrique; Auban-Senzier, Pascale; Swietlik, Roman; Frąckowiak, Arkadiusz; Fourmigué, Marc |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 14 |
| Pages of publication | 5280 - 5291 |
| a | 7.1693 ± 0.0014 Å |
| b | 9.5474 ± 0.0019 Å |
| c | 19.925 ± 0.004 Å |
| α | 90° |
| β | 96.41 ± 0.03° |
| γ | 90° |
| Cell volume | 1355.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7029370.cif |
| 179999 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93. |
7029370.cif |
| 107136 | 2014-03-18 | cif/ Adding structures of 7029370, 7029371, 7029372, 7029373, 7029374 via cif-deposit CGI script. |
7029370.cif |
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Users of the data should acknowledge the original authors of the
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