Crystallography Open Database

Information card for entry 4118505

Preview

Coordinates	4118505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 As F6 O4 S8
Calculated formula	C20 H20 As F6 O4 S8
SMILES	C1(SC(=C(C)S1)C)=C1SC2=C(OCCO2)S1.[As](F)(F)(F)([F-])(F)F.C1(SC(=C(C)S1)C)=C1SC2=C(OCCO2)S1
Title of publication	Structural Transitions from Triangular to Square Molecular Arrangements in the Quasi-One-Dimensional Molecular Conductors (DMEDO-TTF)2XF6 (X = P, As, and Sb)
Authors of publication	Takashi Shirahata; Keita Shiratori; Shouhei Kumeta; Tadashi Kawamoto; Tadahiko Ishikawa; Shin-ya Koshihara; Yoshiaki Nakano; Hideki Yamochi; Misaki, Yohji; Takehiko Mori
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13330 - 13340
a	7.573 ± 0.009 Å
b	14.167 ± 0.016 Å
c	6.91 ± 0.005 Å
α	88.68 ± 0.07°
β	114.23 ± 0.06°
γ	81.31 ± 0.09°
Cell volume	665.3 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1655
Residual factor for significantly intense reflections	0.1314
Weighted residual factors for significantly intense reflections	0.3233
Weighted residual factors for all reflections included in the refinement	0.3646
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118505.cif
76044	2013-03-14	cif/ Adding structures of 4118505 via cif-deposit CGI script.	4118505.cif