Crystallography Open Database

Information card for entry 4118503

Preview

Coordinates	4118503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 F6 O4 P S8
Calculated formula	C20 H20 F6 O4 P S8
SMILES	C1(SC(=C(C)S1)C)=C1SC2=C(OCCO2)S1.[P](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	7.536 ± 0.005 Å
b	13.993 ± 0.01 Å
c	6.899 ± 0.005 Å
α	89.054 ± 0.01°
β	114.137 ± 0.009°
γ	81.358 ± 0.008°
Cell volume	653.9 ± 0.8 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	0.125
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.2244
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
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.	4118503.cif
76042	2013-03-14	cif/ Adding structures of 4118503 via cif-deposit CGI script.	4118503.cif