Crystallography Open Database

Information card for entry 4125399

Preview

Coordinates	4125399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 F4 N3 S2
Calculated formula	C8 F4 N3 S2
SMILES	S1S[N]C(=N1)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	7.7121 ± 0.0012 Å
b	8.0974 ± 0.0013 Å
c	9.705 ± 0.0016 Å
α	65.868 ± 0.009°
β	67.908 ± 0.009°
γ	67.474 ± 0.009°
Cell volume	493.28 ± 0.14 Å³
Cell temperature	323 ± 2 K
Ambient diffraction temperature	323 ± 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	0.0656
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.294
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.	4125399.cif