Crystallography Open Database

Information card for entry 4514479

Preview

Coordinates	4514479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N4 O
Calculated formula	C27 H20 N4 O
SMILES	o1nc2c(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	11.1382 ± 0.0016 Å
b	17.768 ± 0.003 Å
c	21.868 ± 0.003 Å
α	90°
β	90.495 ± 0.013°
γ	90°
Cell volume	4327.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1487
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
219667 (current)	2019-10-28	cif/ Adding structures of 4514479 via cif-deposit CGI script.	4514479.cif