Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7204182
Preview
| Coordinates | 7204182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H38 N8 O2 S12 |
|---|---|
| Calculated formula | C74 H38 N8 O2 S12 |
| SMILES | c12SSc3c2c2c(c4c3cccc4)SSc2c2c1cccc2.c12c3c(SS1)c1ccccc1c1c3c(c3ccccc23)SS1.C(#N)C(=C(OCCC)C(=C=[N-])C#N)C#N.c12c3c(c4ccccc4c4SSc(c34)c3ccccc23)SS1.C(#N)C(C#N)=C(C(=C=[N-])C#N)OCCC |
| Title of publication | Structural aspects of a series of cation radical salts of tetrathiotetracene (TTT) with 2-alkoxy-1,1,3,3-tetracyanoallyl anions (RO-TCA‒; R = Me, Et, Prn, Bun) |
| Authors of publication | Sekizaki, Shuichi; Tada, Chiyoko; Yamochi, Hideki; Saito, Gunzi |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2001 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 2293 |
| a | 10.357 ± 0.003 Å |
| b | 12.243 ± 0.008 Å |
| c | 14.085 ± 0.009 Å |
| α | 74.74 ± 0.05° |
| β | 69.26 ± 0.04° |
| γ | 73.11 ± 0.04° |
| Cell volume | 1572.3 ± 1.6 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.048 |
| Goodness-of-fit parameter for significantly intense reflections | 2.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoK-alpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7204182.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204182.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204182.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7204182.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7204182.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204182.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.