Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205579
Preview
| Coordinates | 7205579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H16 N2 O S |
|---|---|
| Calculated formula | C25 H16 N2 O S |
| SMILES | c12ccccc1nc(c1c(cc(cc1)n1c3ccccc3c3ccccc13)O)s2 |
| Title of publication | Hydroxyphenyl-benzothiazole based full color organic emitting materials generated by facile molecular modification |
| Authors of publication | Yao, Dandan; Zhao, Shanshan; Guo, Jianhua; Zhang, Zuolun; Zhang, Hongyu; Liu, Yu; Wang, Yue |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2011 |
| Journal volume | 21 |
| Journal issue | 11 |
| Pages of publication | 3568 |
| a | 9.949 ± 0.002 Å |
| b | 15.759 ± 0.003 Å |
| c | 13.031 ± 0.003 Å |
| α | 90° |
| β | 109.1 ± 0.03° |
| γ | 90° |
| Cell volume | 1930.6 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205579.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205579.cif |
| 180386 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205579.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 {}' |
7205579.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205579.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205579.cif |
| 15010 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7205576, 7205577, 7205578, 7205579, 7205580 via cif-deposit CGI script. |
7205579.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.