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Information card for entry 7054196
Preview
| Coordinates | 7054196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 Br3 S2 |
|---|---|
| Calculated formula | C16 H15 Br3 S2 |
| SMILES | c1(cc2c3c(c(Br)sc3c(c(c2s1)CCC)CCC)Br)Br |
| Title of publication | A non-photochemical route to synthesize simple benzo[1,2-b:4,3-b′]dithiophenes: FeCl3-mediated cyclization of dithienyl ethenes |
| Authors of publication | Cauteruccio, Silvia; Dova, Davide; Graiff, Claudia; Carrara, Claudio; Doulcet, Julien; Stephenson, G. Richard; Licandro, Emanuela |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2014 |
| Journal volume | 38 |
| Journal issue | 6 |
| Pages of publication | 2241 |
| a | 7.932 ± 0.006 Å |
| b | 10.674 ± 0.008 Å |
| c | 10.901 ± 0.009 Å |
| α | 91.188 ± 0.012° |
| β | 106.211 ± 0.011° |
| γ | 90.163 ± 0.012° |
| Cell volume | 886 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1213 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054196.cif |
| 180095 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/41. |
7054196.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 {}' |
7054196.cif |
| 114005 | 2014-05-20 | cif/ Adding structures of 7054196 via cif-deposit CGI script. |
7054196.cif |
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Users of the data should acknowledge the original authors of the
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