Crystallography Open Database

Information card for entry 7116084

Preview

Coordinates	7116084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 O4 S4
Calculated formula	C12 H8 O4 S4
SMILES	C1(Sc2c(cc(O)c(c2)O)S1)=C1SC2=C(OCCO2)S1
Title of publication	Solid-solid phase interconversion in an organic conductor crystal: hydrogen-bond-mediated dynamic changes in pi-stacked molecular arrangement and physical properties
Authors of publication	Junya Yoshida; Akira Ueda; Akiko Nakao; Reiji Kumai; Hironori Nakao; Youichi Murakami; Hatsumi Mori
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15557
a	3.999 ± 0.003 Å
b	29.96 ± 0.03 Å
c	10.493 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1257.2 ± 1.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116084.cif
129005	2014-12-22	cif/ Adding structures of 7116083, 7116084, 7116085 via cif-deposit CGI script.	7116084.cif