Crystallography Open Database

Information card for entry 2019012

2019011 << 2019012 >> 2019013

Preview

Coordinates	2019012.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,5,8,11-Tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-<i>a</i>:3',2'-<i>c</i>:2'',3''-<i>f</i>:3''',2'''-<i>h</i>]naphthalene
Formula	C58 H64 S8
Calculated formula	C58.048 H64 S8
SMILES	CCCCCCc1ccc(s1)c1sc2c(c1)c1cc(sc1c1c2c2sc(cc2c2c1sc(c2)c1ccc(s1)CCCCCC)c1ccc(s1)CCCCCC)c1ccc(s1)CCCCCC
Title of publication	Synthesis and photophysical properties of 2,5,8,11-tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-<i>a</i>:3',2'-<i>c</i>:2'',3''-<i>f</i>:3''',2'''-<i>h</i>]naphthalene
Authors of publication	Gao, Libin
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	634 - 637
a	16.735 ± 0.004 Å
b	6.4066 ± 0.0017 Å
c	24.197 ± 0.006 Å
α	90 ± 0.001°
β	93.0512 ± 0.0011°
γ	90 ± 0.001°
Cell volume	2590.6 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019012.cif
86797	2013-07-11	cif/ Adding structures of 2019012 via cif-deposit CGI script.	2019012.cif