Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7202903
Preview
| Coordinates | 7202903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cu (1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2- pyridyl)thiazoyl) perfluorocyclopentene) (hfac)2 |
|---|---|
| Chemical name | Cu [1-[5-ethoxy-2-(4-nitrophenyl)thiazoyl]-2-[4-methyl-2-(2-pyridyl)thiazoyl] perfluorocyclopentene] (hfac)2 |
| Formula | C35 H18 Cu F18 N4 O7 S2 |
| Calculated formula | C35 H18 Cu F18 N4 O7 S2 |
| SMILES | [Cu]123(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[n]1c(c(sc1c1[n]3cccc1)C1C(F)(F)C(F)(F)C(F)(F)C=1c1c(sc(n1)c1ccc(N(=O)=O)cc1)OCC)C |
| Title of publication | Dithiazolylethene-based molecular switches for nonlinear optical properties and fluorescence: synthesis, crystal structure and ligating properties |
| Authors of publication | Giraud, Marion; Léaustic, Anne; Guillot, Régis; Yu, Pei; Lacroix, Pascal G.; Nakatani, Keitaro; Pansu, Robert; Maurel, François |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2007 |
| Journal volume | 17 |
| Journal issue | 41 |
| Pages of publication | 4414 |
| a | 8.946 ± 0.005 Å |
| b | 11.774 ± 0.005 Å |
| c | 19.493 ± 0.005 Å |
| α | 92.804 ± 0.005° |
| β | 91.091 ± 0.005° |
| γ | 105.202 ± 0.005° |
| Cell volume | 1977.9 ± 1.5 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 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. |
7202903.cif |
| 180360 | 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 7/20/29. |
7202903.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202903.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202903.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202903.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.