Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4116178
Preview
| Coordinates | 4116178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-1-(2-methyl-5-phenyl-3-thienyl)-2-[2-(3-methyl-1-penten-1-yl) -5-phenyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene |
|---|---|
| Formula | C32 H26 F6 S2 |
| Calculated formula | C32 H26 F6 S2 |
| Title of publication | Reversible Diastereoselective Photocyclization of a Diarylethene in a Single-Crystalline Phase |
| Authors of publication | Tetsuhiro Kodani; Kenji Matsuda; Taro Yamada; Seiya Kobatake; Masahiro Irie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 9631 - 9637 |
| a | 9.368 ± 0.001 Å |
| b | 11.8571 ± 0.0012 Å |
| c | 24.971 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2773.7 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4116178.cif |
| 178932 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61. |
4116178.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116178.cif |
| 70757 | 2013-01-04 | cif/ Adding structures of 4116178 via cif-deposit CGI script. |
4116178.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.