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Information card for entry 1508450
Preview
| Coordinates | 1508450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | EDT-TTF-I, DDQ |
|---|---|
| Chemical name | 3-iodo-3',4'-ethylenedithio-tetrathiafulvalene, dichlorodicyanobenzoquinone |
| Formula | C16 H5 Cl2 I N2 O2 S6 |
| Calculated formula | C16 H5 Cl2 I N2 O2 S6 |
| SMILES | IC1=CSC(S1)=C1SC2=C(S1)SCCS2.ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N |
| Title of publication | Halogen Bonding Interactions in DDQ Charge Transfer Salts with Iodinated TTFs |
| Authors of publication | Lieffrig, Julien; Jeannin, Olivier; Shin, Kyoung-Soon; Auban-Senzier, Pascale; Fourmigue, Marc |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | 327 - 337 |
| a | 7.0227 ± 0.0002 Å |
| b | 12.676 ± 0.0003 Å |
| c | 13.1732 ± 0.0003 Å |
| α | 62.169 ± 0.001° |
| β | 76.282 ± 0.001° |
| γ | 78.615 ± 0.001° |
| Cell volume | 1002.31 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508450.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508450.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508450.cif |
| 69278 | 2012-12-06 | cif/ Adding structures of 1508450 via cif-deposit CGI script. |
1508450.cif |
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Users of the data should acknowledge the original authors of the
structural data.