Crystallography Open Database

Information card for entry 4508613

Preview

Coordinates	4508613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N2 O S2
Calculated formula	C14 H8 N2 O S2
SMILES	c1ccc(c2ccc(c3cccs3)c3c2non3)s1
Title of publication	Solution processable benzooxadiazole and benzothiadiazole based d-a-d molecules with chalcogenophene: field effect transistor study and structure property relationship.
Authors of publication	Pati, Palas Baran; Senanayak, Satyaprasad P.; Narayan, K. S.; Zade, Sanjio S.
Journal of publication	ACS applied materials & interfaces
Year of publication	2013
Journal volume	5
Journal issue	23
Pages of publication	12460 - 12468
a	12.528 ± 0.007 Å
b	10.051 ± 0.005 Å
c	19.086 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2403 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1961
Residual factor for significantly intense reflections	0.1544
Weighted residual factors for significantly intense reflections	0.3891
Weighted residual factors for all reflections included in the refinement	0.4355
Goodness-of-fit parameter for all reflections included in the refinement	1.704
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
179622 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86.	4508613.cif
92024	2014-01-12	cif/ Adding structures of 4508613, 4508614, 4508615, 4508616 via cif-deposit CGI script.	4508613.cif