Crystallography Open Database

Information card for entry 7108242

Preview

Coordinates	7108242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H19 N3 S
Calculated formula	C32 H19 N3 S
SMILES	c1(cc2c(C(=C(C#N)C#N)c3c2cccc3)s1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
Title of publication	Structural modulation of internal charge transfer in small molecular donors for organic solar cells
Authors of publication	Antoine Leliege; Charles-Henri Le Regent; Magali Allain; Philippe Blanchard; Jean Roncali
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Journal issue	71
Pages of publication	8907 - 8909
a	6.8928 ± 0.0006 Å
b	9.1948 ± 0.0008 Å
c	20.413 ± 0.001 Å
α	96.347 ± 0.006°
β	95.242 ± 0.007°
γ	100.897 ± 0.008°
Cell volume	1254.24 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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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