Crystallography Open Database

Information card for entry 4508392

Preview

Coordinates	4508392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.5 H30.5 Cd Cl1.5 N2 O2 S4
Calculated formula	C32.5 H30.5 Cd Cl1.5 N2 O2 S4
SMILES	[Cd]123([S]=C(S1)OCC)([S]=C(S2)OCC)[n]1c(C)cc(c2ccc4c(cc([n]3c4c12)C)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
Title of publication	Solution-processed hybrid cathode interlayer for inverted organic solar cells.
Authors of publication	Wu, Yulei; Zhang, Wenjun; Li, Xiaodong; Min, Chao; Jiu, Tonggang; Zhu, Yuejin; Dai, Ning; Fang, Junfeng
Journal of publication	ACS applied materials & interfaces
Year of publication	2013
Journal volume	5
Journal issue	21
Pages of publication	10428 - 10432
a	13.049 ± 0.003 Å
b	15.994 ± 0.003 Å
c	17.871 ± 0.004 Å
α	109.06 ± 0.03°
β	106.02 ± 0.03°
γ	92.22 ± 0.03°
Cell volume	3354.1 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1956
Weighted residual factors for all reflections included in the refinement	0.2398
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
179619 (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 4/50/83.	4508392.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4508392.cif
91410	2013-12-13	cif/ Adding structures of 4508392 via cif-deposit CGI script.	4508392.cif