Crystallography Open Database

Information card for entry 4514481

Preview

Coordinates	4514481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 N4 O S
Calculated formula	C25 H18 N4 O S
SMILES	s1c(N(c2ccc(cc2)C)c2ccc(cc2)C)ccc1c1c2nonc2c(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	6.9823 ± 0.0005 Å
b	9.2167 ± 0.0005 Å
c	16.928 ± 0.0011 Å
α	92.45 ± 0.005°
β	96.656 ± 0.006°
γ	101.602 ± 0.005°
Cell volume	1057.48 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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 all reflections	0.0601
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
219669 (current)	2019-10-28	cif/ Adding structures of 4514481 via cif-deposit CGI script.	4514481.cif