Crystallography Open Database

Information card for entry 1508456

Preview

Coordinates	1508456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 I3 S6 Se2
Calculated formula	C14 H12 I3 S6 Se2
Title of publication	Synthesis and Properties of 2-Alkylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene Derivatives and Crystal Structures of Their Cation Radical Salts
Authors of publication	Furuta, Keisuke; Kohno, Shuhei; Shirahata, Takashi; Yamasaki, Koya; Hino, Shojun; Misaki, Yohji
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	393 - 412
a	8.443 ± 0.002 Å
b	8.859 ± 0.002 Å
c	16.686 ± 0.005 Å
α	84.118 ± 0.011°
β	89.712 ± 0.013°
γ	68.365 ± 0.009°
Cell volume	1153.3 ± 0.5 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0972
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	0.902
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508456.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508456.cif
69282	2012-12-07	cif/ Adding structures of 1508453, 1508454, 1508455, 1508456 via cif-deposit CGI script.	1508456.cif