Crystallography Open Database

Information card for entry 4003853

Preview

Coordinates	4003853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H59 N6 O6 S6
Calculated formula	C45 H59 N6 O6 S6
Title of publication	High-Performance Organic Semiconducting Polymers by a Resonance-Assisted Hydrogen Bonding Approach
Authors of publication	Liu, Bingyong; Li, Jing; Zeng, Wenwu; Yang, Wei; Yan, Hui; Li, Da-cheng; Zhou, Yinhua; Gao, Xike; Zhang, Qing
Journal of publication	Chemistry of Materials
Year of publication	2021
Journal volume	33
Journal issue	2
Pages of publication	580 - 588
a	4.851 ± 0.003 Å
b	15.583 ± 0.013 Å
c	31.935 ± 0.019 Å
α	84.3 ± 0.07°
β	89.69 ± 0.06°
γ	88.27 ± 0.05°
Cell volume	2401 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1999
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.313
Weighted residual factors for all reflections included in the refinement	0.3801
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
261498 (current)	2021-02-04	cif/ Updating files of 4003853, 4003854 Original log message: Adding full bibliography for 4003853--4003854.cif.	4003853.cif
260585	2021-01-07	cif/ Adding structures of 4003853 via cif-deposit CGI script.	4003853.cif