Crystallography Open Database

Information card for entry 1565371

Preview

Coordinates	1565371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 Cl4 N2 S
Calculated formula	C13 H6 Cl4 N2 S
SMILES	ClS1=NC(=Nc2c1cc(c(c2Cl)Cl)Cl)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	14.4699 ± 0.0008 Å
b	13.6411 ± 0.0007 Å
c	16.045 ± 0.001 Å
α	90°
β	115.564 ± 0.002°
γ	90°
Cell volume	2857 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.0866
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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