Crystallography Open Database

Information card for entry 1565370

Preview

Coordinates	1565370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Cl4 N2 S
Calculated formula	C15 H10 Cl4 N2 S
SMILES	N1=S(Cl)c2c(c(c(c(c2N=C1c1ccccc1)CCl)Cl)Cl)C
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	9.1703 ± 0.0004 Å
b	13.7683 ± 0.0007 Å
c	12.5807 ± 0.0006 Å
α	90°
β	96.799 ± 0.003°
γ	90°
Cell volume	1577.26 ± 0.13 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	0.102
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2238
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1565370.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.	1565370.cif