Crystallography Open Database

Information card for entry 7133559

Preview

Coordinates	7133559.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	6.1735 ± 0.0009 Å
c	17.314 ± 0.002 Å
α	90°
β	100.127 ± 0.012°
γ	90°
Cell volume	765.15 ± 0.17 Å³
Cell temperature	289 ± 13 K
Ambient diffraction temperature	289.15 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	0.0934
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.252
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295134 (current)	2024-10-06	cif/ Updating files of 7133559, 7133560, 7133561, 7133562, 7133563, 7133564, 7133565, 7133566 Original log message: Adding full bibliography for 7133559--7133566.cif.	7133559.cif
294182	2024-08-24	cif/ Adding structures of 7133559, 7133560, 7133561, 7133562, 7133563, 7133564, 7133565, 7133566 via cif-deposit CGI script.	7133559.cif