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Information card for entry 2105588
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Coordinates | 2105588.cif |
---|---|
Original IUCr paper | HTML |
Formula | C5 H6 O S2 |
---|---|
Calculated formula | C5 H6 O S2 |
SMILES | CSC1=CC(=O)CS1 |
Title of publication | Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents |
Authors of publication | Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 1999 |
Journal volume | 55 |
Journal issue | 6 |
Pages of publication | 963 - 974 |
a | 19.513 ± 0.006 Å |
b | 8.083 ± 0.002 Å |
c | 4.046 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 638.1 ± 0.4 Å3 |
Cell temperature | 223 ± 0.2 K |
Ambient diffraction temperature | 223 ± 0.2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n 21 a |
Hall space group symbol | P -2ac -2n |
Residual factor for all reflections | 0.0432 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for all reflections | 0.0906 |
Weighted residual factors for significantly intense reflections | 0.0901 |
Goodness-of-fit parameter for all reflections | 1.191 |
Goodness-of-fit parameter for significantly intense reflections | 1.21 |
Diffraction radiation wavelength | 0.71073 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/2105588.html
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Users of the data should acknowledge the original authors of the
structural data.