Crystallography Open Database

Information card for entry 4001717

Preview

Coordinates	4001717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 N2 O4 S2
Calculated formula	C48 H50 N2 O4 S2
SMILES	CCCCC(CN1C(=O)/C(=C/2C=C(N(C2=O)CC(CCCC)CC)c2ccc(s2)c2cc3c(o2)cccc3)C=C1c1ccc(s1)c1cc2c(o1)cccc2)CC
Title of publication	New Donor‒Acceptor‒Donor Molecules with Pechmann Dye as the Core Moiety for Solution-Processed Good-Performance Organic Field-Effect Transistors
Authors of publication	Cai, Zhengxu; Guo, Yunlong; Yang, Sifen; Peng, Qian; Luo, Hewei; Liu, Zitong; Zhang, Guanxin; Liu, Yunqi; Zhang, Deqing
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	3
Pages of publication	471
a	9.5525 ± 0.0019 Å
b	9.7452 ± 0.0019 Å
c	12.66 ± 0.003 Å
α	73.02 ± 0.03°
β	83.17 ± 0.03°
γ	63.39 ± 0.03°
Cell volume	1007.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1126
Residual factor for significantly intense reflections	0.0959
Weighted residual factors for significantly intense reflections	0.225
Weighted residual factors for all reflections included in the refinement	0.2393
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001717.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001717.cif
73967	2013-02-21	cif/ Adding structures of 4001716, 4001717 via cif-deposit CGI script.	4001717.cif