Crystallography Open Database

Information card for entry 7234254

Preview

Coordinates	7234254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N3 S
Calculated formula	C21 H15 N3 S
SMILES	c1ccccc1N(C)c1ccc(cc1)c1ccc(C=C(C#N)C#N)s1
Title of publication	Manipulation of the band gap and efficiency of a minimalist push-pull molecular donor for organic solar cells
Authors of publication	Yue Jiang; Clement Cabanetos; Magali Allain; Ping Liu; Jean Roncali
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	5145 - 5151
a	5.7003 ± 0.0004 Å
b	8.7382 ± 0.0005 Å
c	17.506 ± 0.001 Å
α	82.547 ± 0.006°
β	84.108 ± 0.006°
γ	87.123 ± 0.005°
Cell volume	859.44 ± 0.09 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 all reflections	0.0839
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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

Version history

Revision	Date	Message	Files
218951 (current)	2019-10-01	cif/ Adding structures of 7234254 via cif-deposit CGI script.	7234254.cif