Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2005614
Preview
Coordinates | 2005614.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | cis-4,5-Dihydroxy-2,3,4,5-tetraphenylcyclopent-2-en-1-one |
---|---|
Formula | C29 H22 O3 |
Calculated formula | C29 H22 O3 |
SMILES | O=C1C(=C([C@](O)([C@@]1(O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C(=C([C@@](O)([C@]1(O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication | <i>cis</i>-4,5-Dihydroxy-2,3,4,5-tetraphenylcyclopent-2-enone |
Authors of publication | Jedrzejas, M. J.; Rubin, M. D.; Baker, R. J.; Masnovi, J.; Towns, R. L. R. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1996 |
Journal volume | 52 |
Journal issue | 11 |
Pages of publication | 2936 - 2939 |
a | 24.856 ± 0.005 Å |
b | 22.041 ± 0.005 Å |
c | 7.921 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4340 ± 2 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 3 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.081 |
Residual factor for significantly intense reflections | 0.081 |
Weighted residual factors for all reflections | 0.058 |
Weighted residual factors for significantly intense reflections | 0.058 |
Goodness-of-fit parameter for all reflections | 0.99 |
Goodness-of-fit parameter for significantly intense reflections | 0.99 |
Diffraction radiation wavelength | 0.7093 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2005614.html
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.