Crystallography Open Database

Information card for entry 1565381

Preview

Coordinates	1565381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Cl6 N3 S
Calculated formula	C14 H11 Cl6 N3 S
SMILES	[Cl-].ClS1=NC(=Nc2c1cc(Cl)c(c2CCl)CCl)c1cc[nH+]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	8.1354 ± 0.0002 Å
b	9.2414 ± 0.0002 Å
c	12.9459 ± 0.0006 Å
α	90.608 ± 0.003°
β	101.838 ± 0.003°
γ	105.699 ± 0.002°
Cell volume	914.81 ± 0.05 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.1028
Residual factor for significantly intense reflections	0.1019
Weighted residual factors for significantly intense reflections	0.2915
Weighted residual factors for all reflections included in the refinement	0.2917
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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.	1565381.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.	1565381.cif