Crystallography Open Database

Information card for entry 1571936

1571935 << 1571936 >> 1571937

Preview

Coordinates	1571936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H66 F4 N8 O4 S3
Calculated formula	C68 H66 F4 N8 O4 S3
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	15.304 ± 0.002 Å
b	16.518 ± 0.003 Å
c	12.812 ± 0.002 Å
α	90°
β	104.845 ± 0.01°
γ	90°
Cell volume	3130.7 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.3318
Residual factor for significantly intense reflections	0.1793
Weighted residual factors for significantly intense reflections	0.3712
Weighted residual factors for all reflections included in the refinement	0.4396
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
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.	1571936.cif
292447	2024-06-19	cif/ Adding structures of 1571936, 1571937, 1571938 via cif-deposit CGI script.	1571936.cif