Crystallography Open Database

Information card for entry 1505994

Preview

Coordinates	1505994.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6,13-Bis(methylthio)pentacene
Chemical name	6,13-Bis(methylthio)pentacene
Formula	C24 H18 S2
Calculated formula	C24 H18 S2
SMILES	CSc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)SC
Title of publication	Synthesis and cofacial pi-stacked packing arrangement of 6,13-bis(alkylthio)pentacene.
Authors of publication	Kobayashi, Kenji; Shimaoka, Reishi; Kawahata, Masatoshi; Yamanaka, Masamichi; Yamaguchi, Kentaro
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2385 - 2388
a	5.1281 ± 0.0009 Å
b	17.586 ± 0.003 Å
c	9.3323 ± 0.0016 Å
α	90°
β	95.199 ± 0.002°
γ	90°
Cell volume	838.2 ± 0.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
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	0.0578
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1505994.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505994.cif
47911	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505994 via cif-deposit CGI script.	1505994.cif