Crystallography Open Database

Information card for entry 1503964

Preview

Coordinates	1503964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 S
Calculated formula	C21 H21 S
Title of publication	New oligothiophene-pentacene hybrids as highly stable and soluble organic semiconductors.
Authors of publication	Wang, Jing; Liu, Ke; Liu, Yi-Yang; Song, Cheng-Li; Shi, Zi-Fa; Peng, Jun-Biao; Zhang, Hao-Li; Cao, Xiao-Ping
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2563 - 2566
a	7.7299 ± 0.0013 Å
b	9.2123 ± 0.0015 Å
c	12.422 ± 0.002 Å
α	69.112 ± 0.002°
β	81.845 ± 0.002°
γ	85.655 ± 0.002°
Cell volume	817.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	0.584
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.	1503964.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503964.cif
39221	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503964 via cif-deposit CGI script.	1503964.cif