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Information card for entry 1502754
Preview
| Coordinates | 1502754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2,6-diiodothieno[3,3-b:2',3'-d]thiophene |
|---|---|
| Formula | C8 H2 I2 S3 |
| Calculated formula | C8 H2 I2 S3 |
| SMILES | Ic1sc2c3sc(I)cc3sc2c1 |
| Title of publication | Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene molecule and crystal: a joint experimental and theoretical study. |
| Authors of publication | Sánchez-Carrera, Roel S; Odom, Susan A.; Kinnibrugh, Tiffany L.; Sajoto, Tissa; Kim, Eung-Gun; Timofeeva, Tatiana V.; Barlow, Stephen; Coropceanu, Veaceslav; Marder, Seth R.; Brédas, Jean-Luc |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 2 |
| Pages of publication | 749 - 755 |
| a | 13.223 ± 0.009 Å |
| b | 4.161 ± 0.003 Å |
| c | 19.785 ± 0.014 Å |
| α | 90° |
| β | 96.339 ± 0.01° |
| γ | 90° |
| Cell volume | 1081.9 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0939 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1397 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502754.cif |
| 194611 | 2017-03-30 | cif/1/50/ (antanas@kurmis) Replacing the "?" symbol with the "'" symbol in the _chemical_name_systematic data item value in entries 1502754, 1503300, 1505169. |
1502754.cif |
| 176729 | 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. |
1502754.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 {}' |
1502754.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502754.cif |
| 36701 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502754 via cif-deposit CGI script. |
1502754.cif |
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Users of the data should acknowledge the original authors of the
structural data.