Crystallography Open Database

Information card for entry 4125398

Preview

Coordinates	4125398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 F4 N3 S2
Calculated formula	C8 F4 N3 S2
SMILES	C1(=NSS[N]1)c1c(F)c(F)c(c(F)c1F)C#N
Title of publication	Studies on a "Disappearing Polymorph": Thermal and Magnetic Characterization of α-p-NCC6F4CNSSN(•).
Authors of publication	Beldjoudi, Yassine; Arauzo, Ana; Palacio, Fernando; Pilkington, Melanie; Rawson, Jeremy M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	51
Pages of publication	16779 - 16786
a	7.5808 ± 0.0007 Å
b	8.0566 ± 0.0007 Å
c	9.5091 ± 0.0009 Å
α	65.799 ± 0.003°
β	69.047 ± 0.004°
γ	67.515 ± 0.003°
Cell volume	475.36 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1833
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.207
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
189857 (current)	2017-01-05	cif/ Adding structures of 4125398, 4125399, 4125400 via cif-deposit CGI script.	4125398.cif