Crystallography Open Database

Information card for entry 4002850

Preview

Coordinates	4002850.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4tic
Chemical name	4tic
Formula	C189 H176 N8 O6 S8
Calculated formula	C189 H176 N8 O6 S8
Title of publication	Design of a Highly Crystalline Low-Band Gap Fused-Ring Electron Acceptor for High-Efficiency Solar Cells with Low Energy Loss
Authors of publication	Shi, Xueliang; Zuo, Lijian; Jo, Sae Byeok; Gao, Ke; Lin, Francis; Liu, Feng; Jen, Alex K.-Y.
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	19
Pages of publication	8369
a	13.969 ± 0.007 Å
b	17.144 ± 0.009 Å
c	17.97 ± 0.01 Å
α	104.668 ± 0.016°
β	109.998 ± 0.017°
γ	96.169 ± 0.014°
Cell volume	3822 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.4023
Residual factor for significantly intense reflections	0.1422
Weighted residual factors for significantly intense reflections	0.2626
Weighted residual factors for all reflections included in the refinement	0.3592
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
202661 (current)	2017-11-07	cif/ Updating files of 4002850 Original log message: Adding full bibliography for 4002850.cif.	4002850.cif
201200	2017-09-24	cif/ Adding structures of 4002850 via cif-deposit CGI script.	4002850.cif