Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030948
Preview
| Coordinates | 4030948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (EDT TTF CF3)2 TCNQ |
|---|---|
| Formula | C15 H7 F3 N2 S6 |
| Calculated formula | C15 H7 F3 N2 S6 |
| 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 | 13.2146 ± 0.0015 Å |
| b | 11.1448 ± 0.0008 Å |
| c | 13.1662 ± 0.0015 Å |
| α | 90° |
| β | 106.997 ± 0.013° |
| γ | 90° |
| Cell volume | 1854.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.868 |
| 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. |
4030948.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. |
4030948.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. |
4030948.cif |
| 136132 | 2015-05-13 | cif/ Adding structures of 4030944, 4030945, 4030946, 4030947, 4030948, 4030949 via cif-deposit CGI script. |
4030948.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.