Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107639
Preview
| Coordinates | 8107639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3- thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene |
|---|---|
| Formula | C18 H12 F6 N2 O S |
| Calculated formula | C18 H12 F6 N2 O S |
| SMILES | s1c(c(C2=C(c3cc(n(c3C)C)C#N)C(F)(F)C(F)(F)C2(F)F)cc1C=O)C |
| Title of publication | Crystal structure of the photochromic compound 1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene, C18H12F6N2OS |
| Authors of publication | Zheng, Chunhong; Fan, Congbin; Pu, Shouzhi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2015 |
| Journal volume | 230 |
| Journal issue | 1 |
| Pages of publication | 19 - 20 |
| a | 16.435 ± 0.001 Å |
| b | 12.9012 ± 0.0009 Å |
| c | 8.6788 ± 0.0005 Å |
| α | 90° |
| β | 90.007 ± 0.004° |
| γ | 90° |
| Cell volume | 1840.2 ± 0.2 Å3 |
| Ambient diffraction temperature | 293 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 significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| 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 |
|---|---|---|---|
| 287489 (current) | 2023-11-09 | cif/ Adding structures of 8107639 via cif-deposit CGI script. |
8107639.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.