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Information card for entry 4000473
Preview
| Coordinates | 4000473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(12-bromododecyl)thio-4-methylthio-3',4'-ethylenedithio-tetrathiafulvalene |
|---|---|
| Formula | C21 H31 Br S8 |
| Calculated formula | C21 H31 Br S8 |
| SMILES | BrCCCCCCCCCCCCSC1=C(SC)SC(=C2SC3=C(S2)SCCS3)S1 |
| Title of publication | BEDT-TTF template crystallization with use of an electron donor molecule with dodecanethiol |
| Authors of publication | Noh, Dong-Youn; Willing, Gerold A.; Han, Catherine Y.; Shin, Kyong-Soon; Geiser, Urs; Wang, H. Hau |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2004 |
| a | 5.3989 ± 0.0004 Å |
| b | 48.565 ± 0.004 Å |
| c | 10.5256 ± 0.0009 Å |
| α | 90° |
| β | 101.676 ± 0.004° |
| γ | 90° |
| Cell volume | 2702.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1178 |
| Residual factor for significantly intense reflections | 0.0963 |
| Weighted residual factors for significantly intense reflections | 0.2109 |
| Weighted residual factors for all reflections included in the refinement | 0.2198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.229 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4000473.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000473.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4000473.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4000473.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. |
4000473.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. |
4000473.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/' |
4000473.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4000473.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. |
4000473.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) |
4000473.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.