Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7227931
Preview
| Coordinates | 7227931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-diphenylamino-2-(4-pyridinium)thiazole |
|---|---|
| Formula | C28 H22 F3 N3 O3 S2 |
| Calculated formula | C28 H22 F3 N3 O3 S2 |
| Title of publication | Pyridinium 5-aminothiazoles: specific photophysical properties and vapochromism in halogenated solvents |
| Authors of publication | Yamaguchi, Kirara; Murai, Toshiaki; Tsuchiya, Yuki; Miwa, Yohei; Kutsumizu, Shoichi; Sasamori, Takahiro; Tokitoh, Norihiro |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 29 |
| Pages of publication | 18132 |
| a | 7.1453 ± 0.0001 Å |
| b | 9.8932 ± 0.0002 Å |
| c | 19.2696 ± 0.0004 Å |
| α | 83.277 ± 0.001° |
| β | 84.66 ± 0.001° |
| γ | 73.971 ± 0.001° |
| Cell volume | 1297.57 ± 0.04 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227931.cif |
| 194498 | 2017-03-25 | cif/ Adding structures of 7227930, 7227931 via cif-deposit CGI script. |
7227931.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.