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Information card for entry 7107085
Preview
| Coordinates | 7107085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Anthra[2,3-c:7,6-c']dithiophene-5,11-dione |
|---|---|
| Formula | C18 H8 O2 S2 |
| Calculated formula | C18 H8 O2 S2 |
| SMILES | c1scc2c1cc1C(=O)c3c(cc4cscc4c3)C(=O)c1c2 |
| Title of publication | Non-classical heteroacenes: synthesis and properties of anthra[2,3-c:6,7-c']dithiophene derivatives |
| Authors of publication | Djukic, Brandon; Perepichka, Dmitrii F. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2011 |
| Journal volume | 47 |
| Journal issue | 47 |
| Pages of publication | 12619 - 12621 |
| a | 6.25 ± 0.0009 Å |
| b | 5.4472 ± 0.0007 Å |
| c | 19.18 ± 0.02 Å |
| α | 90° |
| β | 99.046 ± 0.009° |
| γ | 90° |
| Cell volume | 644.9 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1019 |
| Residual factor for significantly intense reflections | 0.094 |
| Weighted residual factors for significantly intense reflections | 0.2623 |
| Weighted residual factors for all reflections included in the refinement | 0.2756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7107085.cif |
| 209793 | 2018-08-16 | cif/7/ Updating bibliography in entries 7107085, 7112684. Marking entry 7112684 as a duplicate of entry 7107085. |
7107085.cif |
| 180174 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/70. |
7107085.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7107085.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7107085.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7107085.cif |
| 30735 | 2011-11-25 | ../uploads/cif-deposit/cod/cif Adding structures of 7107085 via cif-deposit CGI script. |
7107085.cif |
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Users of the data should acknowledge the original authors of the
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