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Information card for entry 1516741
Preview
| Coordinates | 1516741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 O3 S2 |
|---|---|
| Calculated formula | C17 H12 O3 S2 |
| SMILES | s1c2C(=O)c3sccc3c3c(c2cc1)cc(OC)c(OC)c3 |
| Title of publication | Aromaticity in Tropone-Containing Polythiophene |
| Authors of publication | Sugiyasu, Kazunori; Song, Changsik; Swager, Timothy M. |
| Journal of publication | Macromolecules |
| Year of publication | 2006 |
| Journal volume | 39 |
| Journal issue | 17 |
| Pages of publication | 5598 |
| a | 11.2885 ± 0.0005 Å |
| b | 14.123 ± 0.0006 Å |
| c | 17.4374 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2780 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516741.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 {}' |
1516741.cif |
| 118741 | 2014-06-30 | cif/ Adding structures of 1516741 via cif-deposit CGI script. |
1516741.cif |
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Users of the data should acknowledge the original authors of the
structural data.