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Information card for entry 7241478
Preview
Coordinates | 7241478.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H6 F5 N O S |
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Calculated formula | C9 H6 F5 N O S |
SMILES | c1(c(c(c(c(c1F)F)F)F)F)OC(=S)N(C)C |
Title of publication | Investigating the solid-state assembly of pharmaceutically-relevant N,N-dimethyl-O-thiocarbamates in the absence of labile hydrogen bonds |
Authors of publication | Tan, Davin; Ng, Zi Xuan; Ganguly, Rakesh; Li, Yongxin; Soo, Han Sen; Mohamed, Sharmarke; García, Felipe |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 6.358 ± 0.002 Å |
b | 7.684 ± 0.003 Å |
c | 11.573 ± 0.004 Å |
α | 91.215 ± 0.013° |
β | 104.219 ± 0.011° |
γ | 94.232 ± 0.012° |
Cell volume | 546.1 ± 0.3 Å3 |
Cell temperature | 301 ± 2 K |
Ambient diffraction temperature | 301 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.093 |
Residual factor for significantly intense reflections | 0.0594 |
Weighted residual factors for significantly intense reflections | 0.1431 |
Weighted residual factors for all reflections included in the refinement | 0.1678 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
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/7241478.html
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Users of the data should acknowledge the original authors of the
structural data.