Crystallography Open Database

Information card for entry 4118514

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Structure parameters

Formula	C28 H19 N5 S2
Calculated formula	C28 H19 N5 S2
SMILES	s1nc2c(n1)c(ccc2c1sc(N(c2ccc(cc2)C)c2ccc(cc2)C)cc1)C=C(C#N)C#N
Title of publication	Vacuum-Deposited Small-Molecule Organic Solar Cells with High Power Conversion Efficiencies by Judicious Molecular Design and Device Optimization
Authors of publication	Yi-Hong Chen; Li-Yen Lin; Chih-Wei Lu; Francis Lin; Zheng-Yu Huang; Hao-Wu Lin; Po-Han Wang; Yi-Hung Liu; Ken-Tsung Wong; Jianguo Wen; Dean J. Miller; Seth B. Darling
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13616 - 13623
a	7.6787 ± 0.0002 Å
b	16.934 ± 0.0004 Å
c	18.3591 ± 0.0004 Å
α	90°
β	92.984 ± 0.002°
γ	90°
Cell volume	2384.02 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118514.cif
178956	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 4/11/85.	4118514.cif
76054	2013-03-15	cif/ Adding structures of 4118514 via cif-deposit CGI script.	4118514.cif