Crystallography Open Database

Information card for entry 4118215

Preview

Structure parameters

Formula	C30 H16 N4 S5
Calculated formula	C30 H16 N4 S5
SMILES	s1c(c2ccc(c3ccc(s3)C=C(C#N)C#N)s2)c(c(c1c1ccc(c2ccc(s2)C=C(C#N)C#N)s1)C)C
Title of publication	Correlation of π-Conjugated Oligomer Structure with Film Morphology and Organic Solar Cell Performance
Authors of publication	Roland Fitzner; Elena Mena-Osteritz; Amaresh Mishra; Gisela Schulz; Egon Reinold; Matthias Weil; Christian Körner; Hannah Ziehlke; Chris Elschner; Karl Leo; Moritz Riede; Martin Pfeiffer; Christian Uhrich; Peter Bäuerle
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11064 - 11067
a	13.567 ± 0.0012 Å
b	15.9004 ± 0.0013 Å
c	12.846 ± 0.001 Å
α	90°
β	98.956 ± 0.005°
γ	90°
Cell volume	2737.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118215.cif
178953	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82.	4118215.cif
75738	2013-03-13	cif/ Adding structures of 4118215 via cif-deposit CGI script.	4118215.cif