Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030946
Preview
| Coordinates | 4030946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | o-(CF3)2-TTF-o-(CO2Me) |
|---|---|
| Chemical name | 4,5-bis(trifluoromethyl)-4',5'-bis(methoxycarbonyl)tetrathiafulvalene |
| Formula | C12 H6 F6 O4 S4 |
| Calculated formula | C12 H6 F6 O4 S4 |
| SMILES | S1C(SC(=C1C(F)(F)F)C(F)(F)F)=C1SC(=C(S1)C(=O)OC)C(=O)OC |
| 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 | 7.4209 ± 0.0008 Å |
| b | 17.0659 ± 0.0017 Å |
| c | 13.5707 ± 0.0015 Å |
| α | 90° |
| β | 97.834 ± 0.013° |
| γ | 90° |
| Cell volume | 1702.6 ± 0.3 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/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0612 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
4030946.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. |
4030946.cif |
| 136132 | 2015-05-13 | cif/ Adding structures of 4030944, 4030945, 4030946, 4030947, 4030948, 4030949 via cif-deposit CGI script. |
4030946.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.