Crystallography Open Database

Information card for entry 4510296

Preview

Coordinates	4510296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 F2 S2
Calculated formula	C20 H12 F2 S2
SMILES	s1c(ccc1c1ccc(F)cc1)c1sc(cc1)c1ccc(F)cc1
Title of publication	Molecularly Smooth Single-Crystalline Films of Thiophene‒Phenylene Co-Oligomers Grown at the Gas‒Liquid Interface
Authors of publication	Postnikov, Valery A.; Odarchenko, Yaroslav I.; Iovlev, Alexander V.; Bruevich, Vladimir V.; Pereverzev, Alexander Yu.; Kudryashova, Ludmila G.; Sobornov, Vladimir V.; Vidal, Loïc; Chernyshov, Dmitry; Luponosov, Yuriy N.; Borshchev, Oleg V.; Surin, Nikolay M.; Ponomarenko, Sergei A.; Ivanov, Dimitri A.; Paraschuk, Dmitry Yu.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1726
a	5.7908 ± 0.0001 Å
b	7.2544 ± 0.0002 Å
c	35.8193 ± 0.0009 Å
α	90 ± 0.003°
β	94.256 ± 0.002°
γ	90 ± 0.002°
Cell volume	1500.58 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1981
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.69412 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510296.cif
109026	2014-04-07	cif/ Adding structures of 4510296 via cif-deposit CGI script.	4510296.cif