Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7212497
Preview
| Coordinates | 7212497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pyr-TTF |
|---|---|
| Formula | C11 H7 N S4 |
| Calculated formula | C11 H7 N S4 |
| SMILES | C1(=CSC(=C2SC=CS2)S1)c1ccccn1 |
| Title of publication | Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies. |
| Authors of publication | Riobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; Berclaz, Théo; Geoffroy, Michel |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 33 |
| Pages of publication | 9650 - 9660 |
| a | 11.767 ± 0.001 Å |
| b | 8.302 ± 0.001 Å |
| c | 12.991 ± 0.001 Å |
| α | 90° |
| β | 111.53 ± 0.01° |
| γ | 90° |
| Cell volume | 1180.5 ± 0.2 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/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180455 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/24. |
7212497.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7212497.cif |
| 93057 | 2014-01-12 | cif/ Adding structures of 7212497 via cif-deposit CGI script. |
7212497.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.