Crystallography Open Database

Information card for entry 7107324

Preview

Coordinates	7107324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H50 N2 O S
Calculated formula	C26 H19 N5 S
SMILES	s1c(ccc1N(c1ccc(cc1)C)c1ccc(cc1)C)c1ncc(cn1)C=C(C#N)C#N
Title of publication	A donor-acceptor-acceptor molecule for vacuum-processed organic solar cells with a power conversion efficiency of 6.4%
Authors of publication	Li-Yen Lin; Hao-Wu Lin; Yi-Hung Liu; Zheng-Yu Huang; Yu-Ting Lin; Francis Lin; Yi-Hong Chen; Ken-Tsung Wong
Journal of publication	Chem. Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1857
a	7.9834 ± 0.0003 Å
b	10.1056 ± 0.0004 Å
c	14.4674 ± 0.0005 Å
α	80.452 ± 0.003°
β	79.68 ± 0.003°
γ	80.471 ± 0.003°
Cell volume	1121.24 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
180177 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/73.	7107324.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7107324.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107324.cif
32074	2012-01-31	../uploads/cif-deposit/cod/cif Adding structures of 7107324 via cif-deposit CGI script.	7107324.cif