Crystallography Open Database

Information card for entry 1571938

1571937 << 1571938 >> 1571939

Preview

Coordinates	1571938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H86 F4 N8 O4 S5
Calculated formula	C82 H86 F4 N8 O4 S5
Title of publication	Molecular "backbone surgery" of electron-deficient heteroarenes based on dithienopyrrolobenzothiadiazole: conformation-dependent crystal structures and charge transport properties.
Authors of publication	Chen, Yuzhong; Wu, Zeng; Chen, Zekun; Zhang, Shuixin; Li, Wenhao; Zhao, Yan; Wang, Yang; Liu, Yunqi
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	30
Pages of publication	11761 - 11774
a	10.9852 ± 0.001 Å
b	14.5835 ± 0.0012 Å
c	26.719 ± 0.003 Å
α	98.535 ± 0.002°
β	98.131 ± 0.002°
γ	105.597 ± 0.002°
Cell volume	4002.6 ± 0.7 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 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	0.1182
Residual factor for significantly intense reflections	0.0903
Weighted residual factors for significantly intense reflections	0.2466
Weighted residual factors for all reflections included in the refinement	0.2774
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.68878 Å
Diffraction radiation type	synchrotronradiation
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293765 (current)	2024-08-05	cif/ Updating files of 1571936, 1571937, 1571938 Original log message: Adding full bibliography for 1571936--1571938.cif.	1571938.cif
292447	2024-06-19	cif/ Adding structures of 1571936, 1571937, 1571938 via cif-deposit CGI script.	1571938.cif