Crystallography Open Database

Information card for entry 1513691

Preview

Coordinates	1513691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 S2
Calculated formula	C42 H32 S2
SMILES	Cc1cc(C)c(c(c1)C)c1c2c(c3c1cc1c4sc5c(c4c(c1c3)c1c(C)cc(cc1C)C)cccc5)sc1c2cccc1
Title of publication	Synthesis and Properties of Fully-Conjugated Indacenedithiophenes.
Authors of publication	Young, Brian S; Chase, Daniel T; Marshall, Jonathan L; Vonnegut, Chris L; Zakharov, Lev N; Haley, Michael M
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	1008 - 1014
a	13.689 ± 0.002 Å
b	7.3177 ± 0.0012 Å
c	17.167 ± 0.003 Å
α	90°
β	112.808 ± 0.003°
γ	90°
Cell volume	1585.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.073
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1513691.cif
111179	2014-04-21	cif/ Updating files of 1513691 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-10052/cifs/1513691.cif.	1513691.cif
105108	2014-03-11	cif/ Adding structures of 1513689, 1513690, 1513691, 1513692 via cif-deposit CGI script.	1513691.cif