Crystallography Open Database

Information card for entry 1565380

Preview

Coordinates	1565380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Cl4 N2 O S
Calculated formula	C14 H8 Cl4 N2 O S
SMILES	Clc1cc2S(=NC(=Nc2c(Cl)c1Cl)c1ccc(OC)cc1)Cl
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	7.0073 ± 0.0005 Å
b	9.6628 ± 0.0006 Å
c	12.0172 ± 0.0007 Å
α	95.257 ± 0.005°
β	106.738 ± 0.006°
γ	101.231 ± 0.006°
Cell volume	754.78 ± 0.09 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.0408
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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

Version history

Revision	Date	Message	Files
272564 (current)	2022-02-04	cif/ Updating files of 1565368, 1565369, 1565370, 1565371, 1565372, 1565373, 1565374, 1565375, 1565376, 1565377, 1565378, 1565379, 1565380, 1565381, 1565382, 1565383, 1565384, 1565385 Original log message: Adding full bibliography for 1565368--1565385.cif.	1565380.cif
270841	2021-11-24	cif/ Adding structures of 1565368, 1565369, 1565370, 1565371, 1565372, 1565373, 1565374, 1565375, 1565376, 1565377, 1565378, 1565379, 1565380, 1565381, 1565382, 1565383, 1565384, 1565385 via cif-deposit CGI script.	1565380.cif