Crystallography Open Database

Information card for entry 7228525

Preview

Coordinates	7228525.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-[3-(trifluoromethyl)phenyl]-3H-1,2,3,5-Dithiadiazol-3-yl
Formula	C8 H4 F3 N2 S2
Calculated formula	C8 H4 F3 N2 S2
SMILES	S1S[N]C(=N1)c1cc(ccc1)C(F)(F)F
Title of publication	High Z’ structures of 1,2,3,5-dithiadiazolyls and of 1,2,3,5-diselenadiazolyls containing the first structurally characterized monomeric diselenadiazolyls
Authors of publication	Boeré, René; Hill, Nathan D. D.
Journal of publication	CrystEngComm
Year of publication	2017
a	7.12511 ± 0.00016 Å
b	16.8803 ± 0.0004 Å
c	24.7194 ± 0.0005 Å
α	108.455 ± 0.002°
β	91.6884 ± 0.0017°
γ	98.597 ± 0.002°
Cell volume	2779.15 ± 0.11 Å³
Cell temperature	100 ± 0.11 K
Ambient diffraction temperature	100 ± 0.11 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	0.0744
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
198021 (current)	2017-06-21	cif/ Adding structures of 7228524, 7228525, 7228526, 7228527 via cif-deposit CGI script.	7228525.cif