Crystallography Open Database

Information card for entry 1516673

Preview

Coordinates	1516673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 O2 S
Calculated formula	C18 H8 O2 S
SMILES	s1c2C(=O)c3ccccc3c2c2c3ccccc3C(=O)c12
Title of publication	Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
Authors of publication	Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	9
Pages of publication	3627
a	15.913 ± 0.006 Å
b	11.398 ± 0.004 Å
c	6.921 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1255.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1516673.cif
121570	2014-08-08	cif/ Updating files of 1516669, 1516670, 1516671, 1516672, 1516673, 1516674 Original log message: Adding full bibliography for 1516669--1516674.cif.	1516673.cif
117761	2014-06-17	cif/ Adding structures of 1516669, 1516670, 1516671, 1516672, 1516673, 1516674 via cif-deposit CGI script.	1516673.cif