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Information card for entry 1565373
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1565373.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H8 Cl4 N2 S |
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Calculated formula | C14 H8 Cl4 N2 S |
SMILES | Clc1c(c2N=C(N=S(c2cc1Cl)Cl)c1ccccc1)CCl |
Title of publication | A short, versatile route towards benzothiadiazinyl radicals. |
Authors of publication | Borys, Andryj M.; Clark, Ewan R.; Saines, Paul J.; Alberola, Antonio; Rawson, Jeremy M. |
Journal of publication | Chemical science |
Year of publication | 2021 |
Journal volume | 13 |
Journal issue | 1 |
Pages of publication | 149 - 158 |
a | 8.9856 ± 0.0005 Å |
b | 9.2182 ± 0.0003 Å |
c | 9.374 ± 0.0006 Å |
α | 103.868 ± 0.004° |
β | 94.53 ± 0.005° |
γ | 95.061 ± 0.004° |
Cell volume | 746.85 ± 0.07 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 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 | 0.0275 |
Residual factor for significantly intense reflections | 0.0267 |
Weighted residual factors for significantly intense reflections | 0.0724 |
Weighted residual factors for all reflections included in the refinement | 0.073 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1565373.html
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Users of the data should acknowledge the original authors of the
structural data.