Crystallography Open Database

Information card for entry 4001643

Preview

Coordinates	4001643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H64 N2 O2 S2
Calculated formula	C50 H64 N2 O2 S2
SMILES	CCCCCCN1C(=O)C2C(=C1c1ccc(cc1)c1ccc(s1)CCCCCC)C(=O)N(C=2c1ccc(cc1)c1ccc(s1)CCCCCC)CCCCCC
Title of publication	Influence of Structural Variation on the Solid-State Properties of Diketopyrrolopyrrole-Based Oligophenylenethiophenes: Single-Crystal Structures, Thermal Properties, Optical Bandgaps, Energy Levels, Film Morphology, and Hole Mobility
Authors of publication	Kim, Chunki; Liu, Jianhua; Lin, Jason; Tamayo, Arnold B.; Walker, Bright; Wu, Guang; Nguyen, Thuc-Quyen
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	10
Pages of publication	1699
a	15.215 ± 0.003 Å
b	14.797 ± 0.003 Å
c	10.103 ± 0.002 Å
α	90°
β	101.369 ± 0.004°
γ	90°
Cell volume	2229.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0886
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.835
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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