Crystallography Open Database

Information card for entry 7133566

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Coordinates	7133566.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	12.2351 ± 0.0003 Å
b	6.075 ± 0.0001 Å
c	20.639 ± 0.0004 Å
α	90°
β	91.293 ± 0.002°
γ	90°
Cell volume	1533.67 ± 0.05 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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