Crystallography Open Database

Information card for entry 4003854

Preview

Coordinates	4003854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Br2 N4 O4 S4
Calculated formula	C30 H38 Br2 N4 O4 S4
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	4.9878 ± 0.0004 Å
b	9.7409 ± 0.0008 Å
c	19.1522 ± 0.0017 Å
α	101.842 ± 0.003°
β	94.838 ± 0.003°
γ	103.9 ± 0.002°
Cell volume	875.26 ± 0.13 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4003854.cif
260586	2021-01-07	cif/ Adding structures of 4003854 via cif-deposit CGI script.	4003854.cif