Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7101244
Preview
| Coordinates | 7101244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H38 S12 |
|---|---|
| Calculated formula | C30 H38 S12 |
| SMILES | c1c2c(cc3c1SC(S3)=C1SC(=C(S1)SCCCC)SCCCC)SC(S2)=C1SC(=C(S1)SCCCC)SCCCC |
| Title of publication | A facile synthesis of linear benzene-fused bis(tetrathiafulvalene) compounds and their application for organic field-effect transistors |
| Authors of publication | Gao, Xike; Wu, Weiping; Liu, Yunqi; Qiu, Wenfeng; Sun, Xiaobo; Yu, Gui; Zhu, Daoben |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2006 |
| Journal issue | 26 |
| Pages of publication | 2750 - 2752 |
| a | 5.363 ± 0.0017 Å |
| b | 8.92 ± 0.003 Å |
| c | 19.406 ± 0.006 Å |
| α | 78.674 ± 0.005° |
| β | 86.6 ± 0.006° |
| γ | 85.002 ± 0.005° |
| Cell volume | 905.9 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7101244.cif |
| 208978 | 2018-07-11 | cif/7/10/ Updating bibliography in entries 7100010, 7100014, 7100015, 7101146, 7101177, 7101178, 7101179, 7101180, 7101184, 7101213, 7101214, 7101240, 7101241, 7101244, 7101245, 7101246, 7101247, 7101248, 7101281, 7101282, 7101283, 7101284. |
7101244.cif |
| 180114 | 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 7/10/12. |
7101244.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
7101244.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7101244.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7101244.cif |
| 91955 | 2013-12-31 | cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number. |
7101244.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101244.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. |
7101244.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. |
7101244.cif |
| 271 | 2008-03-15 | Adding CIF files from the Chem-Comm-2006-20_48/ deposion. |
7101244.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.