Crystallography Open Database

Information card for entry 4026971

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Structure parameters

Formula	C28 H30 N4 O2 S3
Calculated formula	C28 H30 N4 O2 S3
SMILES	c1c(c(C#N)c(c2c3c(c(cc2)c2c(C#N)c(cs2)OCCCCCC)nsn3)s1)OCCCCCC
Title of publication	Synthesis and Electronic Properties of D-A-D Triads Based on 3-Alkoxy-4-cyanothiophene and Benzothienothiophene Blocks
Authors of publication	Charlotte Mallet; Gurunathan Savitha; Magali Allain; Václav Kozmík; Jiří Svoboda; Pierre Frère; Jean Roncali
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2041 - 2046
a	7.7287 ± 0.0007 Å
b	12.9149 ± 0.0008 Å
c	15.251 ± 0.001 Å
α	66.888 ± 0.006°
β	87.862 ± 0.006°
γ	86.072 ± 0.007°
Cell volume	1396.73 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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