Crystallography Open Database

Information card for entry 1565384

Preview

Coordinates	1565384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Cl4 N2 S
Calculated formula	C14 H8 Cl4 N2 S
SMILES	Clc1c(Cl)c2N=C(N=S(Cl)c2cc1Cl)c1ccccc1C
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	9.0246 ± 0.0003 Å
b	13.7857 ± 0.0005 Å
c	12.0756 ± 0.0004 Å
α	90°
β	98.513 ± 0.003°
γ	90°
Cell volume	1485.78 ± 0.09 Å³
Cell temperature	100 ± 0.6 K
Ambient diffraction temperature	100 ± 0.6 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.2049
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1565384.html