Crystallography Open Database

Information card for entry 7217446

Preview

Coordinates	7217446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H3 Cl2 N2 S2
Calculated formula	C7 H3 Cl2 N2 S2
SMILES	S1S[N]C(=N1)c1cc(c(cc1)Cl)Cl
Title of publication	Weakening of the π‒π dimerisation in 1,2,3,5-dithiadiazolyl radicals: structural, EPR, magnetic and computational studies of dichlorophenyl dithiadiazolyls, Cl2C6H3CNSSN
Authors of publication	Constantinides, Christos P.; Eisler, Dana J.; Alberola, A.; Carter, Emma; Murphy, Damien M.; Rawson, Jeremy M.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	31
Pages of publication	7298
a	7.2196 ± 0.0004 Å
b	11.8203 ± 0.0006 Å
c	20.893 ± 0.001 Å
α	90°
β	97.366 ± 0.002°
γ	90°
Cell volume	1768.25 ± 0.16 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180505 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/74.	7217446.cif
121460	2014-08-06	cif/ Adding structures of 7217443, 7217444, 7217445, 7217446, 7217447 via cif-deposit CGI script.	7217446.cif