Crystallography Open Database

Information card for entry 1566749

Preview

Coordinates	1566749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H4 F6 N2
Calculated formula	C12 H4 F6 N2
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	4.487 ± 0.0003 Å
b	9.3652 ± 0.0006 Å
c	13.1716 ± 0.0008 Å
α	90°
β	97.27 ± 0.006°
γ	90°
Cell volume	549.04 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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/1566749.html