Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2209390
Preview
Coordinates | 2209390.cif |
---|---|
Structure factors | 2209390.hkl |
Original IUCr paper | HTML |
Chemical name | 5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene- 2-carboxylic acid) acetone 0.25-solvate |
---|---|
Formula | C17.75 H11.5 F6 O4.25 S2 |
Calculated formula | C17.75 H11.5 F6 O4.25 S2 |
SMILES | OC(=O)c1cc(c(s1)C)C1=C(c2cc(sc2C)C(=O)O)C(C(C1(F)F)(F)F)(F)F.CC(=O)C |
Title of publication | 5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene-2-carboxylic acid) acetone 0.25-solvate |
Authors of publication | Xue-Dong Liu; Qing-Xiao Tong; Ruji Wang; Fushi Zhang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 7 |
Pages of publication | o3038 - o3039 |
a | 8.8885 ± 0.0011 Å |
b | 15.1907 ± 0.0017 Å |
c | 16.734 ± 0.002 Å |
α | 68.855 ± 0.008° |
β | 84.902 ± 0.009° |
γ | 75.965 ± 0.01° |
Cell volume | 2044.4 ± 0.4 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1016 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.127 |
Weighted residual factors for all reflections included in the refinement | 0.1487 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2209390.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.