Crystallography Open Database

Information card for entry 4108600

Preview

Coordinates	4108600.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ClBPTSFEt
Formula	C7 H2 Cl F3 N3 S2 Se2
Calculated formula	C7 H2 Cl F3 N3 S2 Se2
SMILES	C1(=C2C(=N[Se]S2)N(C2=C1S[Se][N]2)CC(F)(F)F)Cl
Title of publication	Ferromagnetic Ordering in Bisthiaselenazolyl Radicals: Variations on a Tetragonal Theme
Authors of publication	Craig M. Robertson; Alicea A. Leitch; Kristina Cvrkalj; Daniel J. T. Myles; Robert W. Reed; 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	14791 - 14801
a	16.2612 ± 0.0008 Å
b	16.2612 ± 0.0008 Å
c	4.3882 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1160.36 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0246
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
178832 (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 4/10/86.	4108600.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108600.cif
56965	2012-05-16	cif/ Adding structures of 4108600 via cif-deposit CGI script.	4108600.cif