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Information card for entry 4030945
Preview
| Coordinates | 4030945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | EDT-TTF(CO2Me)(CF3) |
|---|---|
| Chemical name | 3,4-ethylendithio-3'-carbomethoxy-4'-trifluoromethyltetrathiafulvalene ? |
| Formula | C11 H7 F3 O2 S6 |
| Calculated formula | C11 H7 F3 O2 S6 |
| SMILES | S1C(SC(=C1C(=O)OC)C(F)(F)F)=C1SC2=C(S1)SCCS2 |
| Title of publication | Trifluoromethyl-substituted tetrathiafulvalenes. |
| Authors of publication | Jeannin, Olivier; Barrière, Frédéric; Fourmigué, Marc |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 11 |
| Pages of publication | 647 - 658 |
| a | 5.1515 ± 0.0012 Å |
| b | 11.998 ± 0.002 Å |
| c | 12.974 ± 0.003 Å |
| α | 103.96 ± 0.03° |
| β | 90.02 ± 0.03° |
| γ | 90.45 ± 0.03° |
| Cell volume | 778.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1597 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.702 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030945.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4030945.cif |
| 140291 | 2015-07-05 | cif/ Updating files of 4030944, 4030945, 4030946, 4030947, 4030948, 4030949 Original log message: Adding full bibliography for 4030944--4030949.cif. |
4030945.cif |
| 136132 | 2015-05-13 | cif/ Adding structures of 4030944, 4030945, 4030946, 4030947, 4030948, 4030949 via cif-deposit CGI script. |
4030945.cif |
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Users of the data should acknowledge the original authors of the
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