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Information card for entry 1565372
Preview
Coordinates | 1565372.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H10 Cl3 N2 S |
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Calculated formula | C15 H10 Cl3 N2 S |
SMILES | S1[N]C(=Nc2c1cc(Cl)c(c2CCl)CCl)c1ccccc1 |
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 | 11.5111 ± 0.0015 Å |
b | 7.7055 ± 0.0008 Å |
c | 16.9368 ± 0.0018 Å |
α | 90° |
β | 104.127 ± 0.012° |
γ | 90° |
Cell volume | 1456.8 ± 0.3 Å3 |
Cell temperature | 149.99 ± 0.1 K |
Ambient diffraction temperature | 149.99 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0454 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.1031 |
Weighted residual factors for all reflections included in the refinement | 0.1076 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
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/1565372.html
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Users of the data should acknowledge the original authors of the
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