Crystallography Open Database

Information card for entry 1513388

Preview

Coordinates	1513388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 S
Calculated formula	C22 H12 S
SMILES	c12c(cc3ccc4cccc5ccc1c3c45)c1ccccc1s2
Title of publication	Synthesis, Structure, and Opto-electronic Properties of Regioisomeric Pyrene-Thienoacenes.
Authors of publication	Zhang, Shiqian; Qiao, Xiaolan; Chen, Ying; Wang, Yuanyuan; Edkins, Robert M.; Liu, Zhiqiang; Li, Hongxiang; Fang, Qi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	342 - 345
a	22.853 ± 0.003 Å
b	3.9578 ± 0.0005 Å
c	16.3958 ± 0.0019 Å
α	90°
β	105.654 ± 0.004°
γ	90°
Cell volume	1428 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0846
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1559
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1513388.cif
104480	2014-03-11	cif/ Adding structures of 1513388, 1513389, 1513390, 1513391, 1513392, 1513393 via cif-deposit CGI script.	1513388.cif