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Information card for entry 7051097
Preview
| Coordinates | 7051097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | F2PDT-TTF, TCNQF4 |
|---|---|
| Formula | C21 H6 F6 N4 S6 |
| Calculated formula | C21 H6 F6 N4 S6 |
| SMILES | S1C(SC2=C1SCC(CS2)(F)F)=C1SC=CS1.C(=C1C(=C(C(c(c1F)F)=C(C#N)C#N)F)F)(C#N)C#N |
| Authors of publication | Dautel, O. J.; Fourmigue, M. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2001 |
| Journal volume | 25 |
| Journal issue | 6 |
| Pages of publication | 834 - 838 |
| a | 13.7985 ± 0.0015 Å |
| b | 7.0222 ± 0.0005 Å |
| c | 23.996 ± 0.002 Å |
| α | 90° |
| β | 92.546 ± 0.012° |
| γ | 90° |
| Cell volume | 2322.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301442 (current) | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7051097.cif |
| 180064 | 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 7/05/10. |
7051097.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
7051097.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051097.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. |
7051097.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. |
7051097.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/' |
7051097.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7051097.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. |
7051097.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) |
7051097.cif |
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Users of the data should acknowledge the original authors of the
structural data.