Crystallography Open Database

Information card for entry 1566750

Preview

Coordinates	1566750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 F5 N3
Calculated formula	C12 H6 F5 N3
Title of publication	An Unprecedented Azobenzene-Based Organic Single-Component Ferroelectric
Authors of publication	Peng, Hang; Qi, Jun-Chao; Song, Xian-Jiang; Xiong, Ren-Gen; Liao, Wei-Qiang
Journal of publication	Chemical Science
Year of publication	2022
a	3.76719 ± 0.00012 Å
b	6.2632 ± 0.0002 Å
c	24.1516 ± 0.0007 Å
α	90°
β	92.008 ± 0.003°
γ	90°
Cell volume	569.5 ± 0.03 Å³
Cell temperature	298 ± 17 K
Ambient diffraction temperature	297.96 ± 0.17 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1566750.html