Crystallography Open Database

Information card for entry 4001716

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Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 N2 O2 S4
Calculated formula	C48 H50 N2 O2 S4
SMILES	CCCCC(CN1C(=O)/C(=C/2C=C(N(C2=O)CC(CCCC)CC)c2ccc(s2)c2cc3c(s2)cccc3)C=C1c1ccc(s1)c1cc2c(s1)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	9.629 ± 0.0019 Å
b	9.9 ± 0.002 Å
c	12.559 ± 0.003 Å
α	74.57 ± 0.03°
β	84.4 ± 0.03°
γ	62.82 ± 0.03°
Cell volume	1026.2 ± 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	0.1088
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2173
Weighted residual factors for all reflections included in the refinement	0.2348
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	Yes
Has F_obs	No

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