Crystallography Open Database

Information card for entry 4107944

Preview

Coordinates	4107944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 Cl N3 S2 Se2
Calculated formula	C7 H5 Cl N3 S2 Se2
SMILES	C1(=C2C(=NS[Se]2)N(C2[N]S[Se]C1=2)CC)Cl
Title of publication	Enhanced Conductivity and Magnetic Ordering in Isostructural Heavy Atom Radicals
Authors of publication	Craig M. Robertson; Alicea A. Leitch; Kristina Cvrkalj; Robert W. Reed; Daniel J. T. Myles; Paul A. Dube; Richard T. Oakley
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8414 - 8425
a	16.0331 ± 0.0006 Å
b	16.0331 ± 0.0006 Å
c	4.092 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1051.89 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.0201
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0471
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178825 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/79.	4107944.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107944.cif
56271	2012-05-10	cif/ Adding structures of 4107944 via cif-deposit CGI script.	4107944.cif