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Information card for entry 7202902
Preview
| Coordinates | 7202902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2- pyridyl)thiazoyl) perfluorocyclopentene |
|---|---|
| Chemical name | 1-[5-ethoxy-2-(4-nitrophenyl)thiazoyl]-2-[4-methyl-2-(2-pyridyl)thiazoyl] perfluorocyclopentene |
| Formula | C25 H16 F6 N4 O3 S2 |
| Calculated formula | C25 H16 F6 N4 O3 S2 |
| SMILES | Cc1nc(sc1C1=C(c2nc(sc2OCC)c2ccc(N(=O)=O)cc2)C(F)(F)C(F)(F)C1(F)F)c1ncccc1 |
| 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 | 7.9782 ± 0.0007 Å |
| b | 12.8551 ± 0.001 Å |
| c | 23.714 ± 0.002 Å |
| α | 90° |
| β | 92.789 ± 0.004° |
| γ | 90° |
| Cell volume | 2429.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| 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. |
7202902.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. |
7202902.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. |
7202902.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202902.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202902.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. |
7202902.cif |
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Users of the data should acknowledge the original authors of the
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