Crystallography Open Database

Information card for entry 7152949

Preview

Coordinates	7152949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 O2 S4
Calculated formula	C26 H28 O2 S4
SMILES	C1(=O)/C(C=C(S1)c1sc(cc1)CCCCC)=C1\C=C(SC1=O)c1sc(cc1)CCCCC
Title of publication	(E)-5,5'-Di(thiophen-2-yl)-3,3'-bi[thiophen-3(2H)-ylidene]-2,2'-diones-from conspicuous blue impurities to "quasi-metallic" golden-bronze crystals.
Authors of publication	Evans, Nicholas R.; White, Andrew J. P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	23
Pages of publication	3871 - 3879
a	5.7198 ± 0.0015 Å
b	9.0209 ± 0.0019 Å
c	11.863 ± 0.003 Å
α	79.85 ± 0.019°
β	78.78 ± 0.02°
γ	87.139 ± 0.019°
Cell volume	590.9 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2082
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180315 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/29.	7152949.cif
87004	2013-07-12	cif/ Adding structures of 7152949, 7152950 via cif-deposit CGI script.	7152949.cif