Crystallography Open Database

Information card for entry 7133562

Preview

Coordinates	7133562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 F N O3
Calculated formula	C16 H18 F N O3
Title of publication	H/F substitution achieves high piezoelectricity in enantiomeric molecular crystals.
Authors of publication	Mao, Wei-Xin; Zhou, Long-Xing; Deng, Xin; Lan, Jin-Fei; Song, Xian-Jiang; Zhang, Han-Yue
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	74
Pages of publication	10172 - 10175
a	7.2717 ± 0.0009 Å
b	6.3005 ± 0.0013 Å
c	17.295 ± 0.002 Å
α	90°
β	99.245 ± 0.012°
γ	90°
Cell volume	782.1 ± 0.2 Å³
Cell temperature	339.97 ± 0.11 K
Ambient diffraction temperature	340.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2715
Weighted residual factors for all reflections included in the refinement	0.2987
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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/7133562.html