Crystallography Open Database

Information card for entry 1515339

Preview

Coordinates	1515339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O S6
Calculated formula	C16 H12 O S6
SMILES	SC1=C(SC)Sc2c(S1)c(oc2c1cccs1)c1cccs1
Title of publication	Electrochromic properties of a poly(dithienylfuran) derivative featuring a redox-active dithiin unit
Authors of publication	Kaur, Sandeep; Findlay, Neil J.; Kanibolotsky, Alexander L.; Elmasly, Saadeldin E. T.; Skabara, Peter J.; Berridge, Rory; Wilson, Claire; Coles, Simon J.
Journal of publication	Polymer Chemistry
Year of publication	2012
Journal volume	3
Journal issue	8
Pages of publication	2277
a	22.338 ± 0.003 Å
b	4.7901 ± 0.0007 Å
c	17.757 ± 0.003 Å
α	90°
β	113.326 ± 0.007°
γ	90°
Cell volume	1744.7 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1752
Residual factor for significantly intense reflections	0.1187
Weighted residual factors for significantly intense reflections	0.2303
Weighted residual factors for all reflections included in the refinement	0.2654
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1515339.cif
111140	2014-04-20	cif/ Adding structures of 1515339 via cif-deposit CGI script.	1515339.cif