Crystallography Open Database

Information card for entry 4514478

Preview

Coordinates	4514478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 N4 S2
Calculated formula	C25 H18 N4 S2
SMILES	s1c(N(c2ccc(cc2)C)c2ccc(cc2)C)ccc1c1c2nsnc2c(cc1)C#N
Title of publication	New D-A-A-Configured Small-Molecule Donors for High-Efficiency Vacuum-Processed Organic Photovoltaics under Ambient Light.
Authors of publication	Chen, Chia-Hsun; Ting, Hao-Chun; Li, Ya-Ze; Lo, Yuan-Chih; Sher, Pin-Hao; Wang, Juen-Kai; Chiu, Tien-Lung; Lin, Chi-Feng; Hsu, I-Sheng; Lee, Jiun-Haw; Liu, Shun-Wei; Wong, Ken-Tsung
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	8
Pages of publication	8337 - 8349
a	6.7975 ± 0.0004 Å
b	9.4394 ± 0.0005 Å
c	16.9641 ± 0.0007 Å
α	93.738 ± 0.004°
β	93.268 ± 0.004°
γ	104.245 ± 0.004°
Cell volume	1049.77 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0449
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219666 (current)	2019-10-28	cif/ Adding structures of 4514478 via cif-deposit CGI script.	4514478.cif