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Information card for entry 2201991
Preview
| Coordinates | 2201991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,4-diphenyl-2,3-di-3-thienylcyclopentadienone |
|---|---|
| Formula | C25 H16 O S2 |
| Calculated formula | C25.0088 H16 O S2.0022 |
| SMILES | O=C1C(=C(C(=C1c1ccccc1)c1cscc1)c1cscc1)c1ccccc1 |
| Title of publication | 1,4-Diphenyl-2,3-dithien-3-ylcyclopentadien-1-one |
| Authors of publication | Linehan, Justin; Crundwell, Guy; Herron, Steven R.; Kantardjieff, Katherine A. |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Pages of publication | o466 - o468 |
| a | 21.2902 ± 0.0019 Å |
| b | 10.4773 ± 0.0009 Å |
| c | 8.8835 ± 0.0008 Å |
| α | 90° |
| β | 94.325 ± 0.003° |
| γ | 90° |
| Cell volume | 1975.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176774 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2201991.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2201991.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2201991.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2201991.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2201991.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2201991.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2201991.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2201991.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2201991.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2201991.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.