Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214238
Preview
| Coordinates | 7214238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H18 N2 O2 S2 |
|---|---|
| Calculated formula | C23 H18 N2 O2 S2 |
| SMILES | s1c(nc2ccccc12)c1c(O)c(cc(OCCC)c1)c1sc2c(n1)cccc2 |
| Title of publication | Highly efficient solid-state red fluorophores using ESIPT: crystal packing and fluorescence properties of alkoxy-substituted dibenzothiazolylphenols |
| Authors of publication | Sakai, Ken-ichi; Kawamura, Hiroshi; Kobayashi, Noriyuki; Ishikawa, Takaaki; Ikeda, Chiori; Kikuchi, Takemitsu; Akutagawa, Tomoyuki |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 15 |
| Pages of publication | 3180 |
| a | 11.7301 ± 0.0002 Å |
| b | 22.2883 ± 0.0004 Å |
| c | 7.47946 ± 0.0001 Å |
| α | 90° |
| β | 100.438° |
| γ | 90° |
| Cell volume | 1923.1 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214238.cif |
| 180473 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/42. |
7214238.cif |
| 108270 | 2014-03-30 | cif/ Adding structures of 7214237, 7214238 via cif-deposit CGI script. |
7214238.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.