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Information card for entry 7215462
Preview
| Coordinates | 7215462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H16 Co F12 N4 O4 S4 |
|---|---|
| Calculated formula | C26 H16 Co F12 N4 O4 S4 |
| SMILES | [Co]123([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[n]1n(c(C2=CSC(S2)=C2SC(=C(S2)C)C)cn1)Cc1[n]3cccc1 |
| Title of publication | Electroactive tetrathiafulvalene based pyridine-mono and -bis(1,2,3-triazoles) click ligands: synthesis, crystal structures and coordination chemistry |
| Authors of publication | Biet, Thomas; Avarvari, Narcis |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 29 |
| Pages of publication | 6612 |
| a | 12.283 ± 0.0013 Å |
| b | 12.898 ± 0.0015 Å |
| c | 22.171 ± 0.004 Å |
| α | 80.437 ± 0.012° |
| β | 87.138 ± 0.011° |
| γ | 89.403 ± 0.008° |
| Cell volume | 3459.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.2174 |
| Residual factor for significantly intense reflections | 0.0896 |
| Weighted residual factors for significantly intense reflections | 0.1577 |
| Weighted residual factors for all reflections included in the refinement | 0.2078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215462.cif |
| 180485 | 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 7/21/54. |
7215462.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 {}' |
7215462.cif |
| 119415 | 2014-07-07 | cif/ Updating files of 7215460, 7215461, 7215462, 7215463, 7215464 Original log message: Adding full bibliography for 7215460--7215464.cif. |
7215462.cif |
| 112055 | 2014-04-29 | cif/ Adding structures of 7215460, 7215461, 7215462, 7215463, 7215464 via cif-deposit CGI script. |
7215462.cif |
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Users of the data should acknowledge the original authors of the
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