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Information card for entry 2220393
Preview
Coordinates | 2220393.cif |
---|---|
Structure factors | 2220393.hkl |
Original IUCr paper | HTML |
Chemical name | 5-<i>n</i>-Butyl-4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5- hexafluorocyclopent-1-en-1-yl]thiophene-2-carbaldehyde |
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Formula | C24 H20 F6 O S2 |
Calculated formula | C24 H20 F6 O S2 |
SMILES | s1c(CC)c(c2ccccc12)C1=C(C(F)(F)C(F)(F)C1(F)F)c1cc(sc1CCCC)C=O |
Title of publication | 5-<i>n</i>-Butyl-4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl]thiophene-2-carbaldehyde |
Authors of publication | Yang, Zhen; Fan, Congbin; Li, Min; Liu, Weijun; Liu, Gang; Ng, Seik Weng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 12 |
Pages of publication | o2311 |
a | 10.051 ± 0.001 Å |
b | 11.031 ± 0.001 Å |
c | 12.019 ± 0.001 Å |
α | 113.126 ± 0.001° |
β | 96.882 ± 0.001° |
γ | 103.542 ± 0.001° |
Cell volume | 1157.52 ± 0.18 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.07 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for significantly intense reflections | 0.126 |
Weighted residual factors for all reflections included in the refinement | 0.151 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2220393.html
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