Crystallography Open Database

Information card for entry 4514480

Preview

Coordinates	4514480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N4 S
Calculated formula	C27 H20 N4 S
SMILES	s1nc2c(c3ccc(N(c4ccc(cc4)C)c4ccc(cc4)C)cc3)ccc(c2n1)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	10.2274 ± 0.0004 Å
b	12.2056 ± 0.0005 Å
c	17.6598 ± 0.0008 Å
α	93.504 ± 0.004°
β	91.057 ± 0.004°
γ	97.838 ± 0.003°
Cell volume	2179.02 ± 0.16 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	0.0576
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
219668 (current)	2019-10-28	cif/ Adding structures of 4514480 via cif-deposit CGI script.	4514480.cif