Crystallography Open Database

Information card for entry 1565372

Preview

Coordinates	1565372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Cl3 N2 S
Calculated formula	C15 H10 Cl3 N2 S
SMILES	S1[N]C(=Nc2c1cc(Cl)c(c2CCl)CCl)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	11.5111 ± 0.0015 Å
b	7.7055 ± 0.0008 Å
c	16.9368 ± 0.0018 Å
α	90°
β	104.127 ± 0.012°
γ	90°
Cell volume	1456.8 ± 0.3 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0454
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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

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