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Information card for entry 7153777
Preview
| Coordinates | 7153777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 B F4 N3 S4 |
|---|---|
| Calculated formula | C18 H18 B F4 N3 S4 |
| SMILES | S1C(=C(SC1=C1SC=C(S1)c1cn(C)n[n+]1Cc1ccccc1)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Tetrathiafulvalene mono- and bis-1,2,3-triazole precursors by click chemistry: structural diversity and reactivity. |
| Authors of publication | Biet, Thomas; Avarvari, Narcis |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 20 |
| Pages of publication | 3167 - 3174 |
| a | 9.7854 ± 0.0006 Å |
| b | 11.173 ± 0.0007 Å |
| c | 11.332 ± 0.0005 Å |
| α | 70.909 ± 0.004° |
| β | 81.108 ± 0.004° |
| γ | 68.833 ± 0.004° |
| Cell volume | 1090.88 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0804 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.2094 |
| Weighted residual factors for all reflections included in the refinement | 0.2255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153777.cif |
| 180323 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/37. |
7153777.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 {}' |
7153777.cif |
| 112893 | 2014-05-06 | cif/ Updating files of 7153774, 7153775, 7153776, 7153777 Original log message: Adding full bibliography for 7153774--7153777.cif. |
7153777.cif |
| 111475 | 2014-04-23 | cif/ Adding structures of 7153774, 7153775, 7153776, 7153777 via cif-deposit CGI script. |
7153777.cif |
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Users of the data should acknowledge the original authors of the
structural data.