Crystallography Open Database

Information card for entry 7113485

Preview

Coordinates	7113485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H3 F4 N2 S2
Calculated formula	C8 H3 F4 N2 S2
SMILES	S1S[N]C(=N1)c1ccc(c(F)c1)C(F)(F)F
Title of publication	Small molecule fixation by a dithiadiazolyl radical: X-ray crystal structures of (CF3C6H3FCNSSN)2and (CF3C6H3FCNSSN)2˙G (G = N2, Ar, CO2and SO2)
Authors of publication	Clarke, Caroline S.; Haynes, Delia A.; Rawson, Jeremy M.; Bond, Andrew D.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2774 - 2775
a	17.1277 ± 0.0007 Å
b	23.2356 ± 0.001 Å
c	10.6532 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4239.7 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7104887
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209680 (current)	2018-08-14	cif/7/ Updating bibliography in entries 7104885-7104889, 7113483-7113487. Marking entries 7113483-7113487 as duplicates of entries 7104885-7104889.	7113485.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113485.cif
115086	2014-06-02	cif/ Adding structures of 7113483, 7113484, 7113485, 7113486, 7113487 via cif-deposit CGI script.	7113485.cif