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Information card for entry 7215461
Preview
| Coordinates | 7215461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 N7 S8 |
|---|---|
| Calculated formula | C27 H23 N7 S8 |
| SMILES | C1(SC(=C(S1)C)C)=C1SC=C(c2cnnn2Cc2nc(Cn3c(C4=CSC(=C5SC(=C(C)S5)C)S4)cnn3)ccc2)S1 |
| 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 | 11.278 ± 0.0012 Å |
| b | 31.812 ± 0.003 Å |
| c | 8.79 ± 0.004 Å |
| α | 90° |
| β | 98.853 ± 0.014° |
| γ | 90° |
| Cell volume | 3116.1 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1353 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
7215461.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. |
7215461.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 {}' |
7215461.cif |
| 119415 | 2014-07-07 | cif/ Updating files of 7215460, 7215461, 7215462, 7215463, 7215464 Original log message: Adding full bibliography for 7215460--7215464.cif. |
7215461.cif |
| 112055 | 2014-04-29 | cif/ Adding structures of 7215460, 7215461, 7215462, 7215463, 7215464 via cif-deposit CGI script. |
7215461.cif |
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