Crystallography Open Database

Information card for entry 1502590

Preview

Coordinates	1502590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H10 N2 S2
Calculated formula	C20 H10 N2 S2
SMILES	s1c2c(c3c1cccc3)c1nccnc1c1c3ccccc3sc21
Title of publication	Synthesis, crystal structures, and electronic properties of nonlinear fused thienoacene semiconductors.
Authors of publication	Black, Hayden T.; Liu, Shubin; Ashby, Valerie Sheares
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6492 - 6495
a	20.3514 ± 0.0003 Å
b	3.7882 ± 0.0001 Å
c	21.2429 ± 0.0004 Å
α	90°
β	118.588 ± 0.001°
γ	90°
Cell volume	1438.06 ± 0.05 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
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	0.0348
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502590.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502590.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502590.cif
35877	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502590 via cif-deposit CGI script.	1502590.cif