Crystallography Open Database

Information card for entry 1516672

Preview

Coordinates	1516672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 S3 Si2
Calculated formula	C44 H50 S3 Si2
SMILES	CC([Si](C(C)C)(C(C)C)C#CC1=C2SC3C(=C2c2c1cccc2)SC1C=3SC2=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(C=12)cccc3)C
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	7.5217 ± 0.0004 Å
b	14.0563 ± 0.0008 Å
c	20.336 ± 0.0011 Å
α	73.188 ± 0.004°
β	81.718 ± 0.004°
γ	82.685 ± 0.004°
Cell volume	2028.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1516672.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.	1516672.cif
117761	2014-06-17	cif/ Adding structures of 1516669, 1516670, 1516671, 1516672, 1516673, 1516674 via cif-deposit CGI script.	1516672.cif