Crystallography Open Database

Information card for entry 7242727

Preview

Coordinates	7242727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N O2
Calculated formula	C9 H11 N O2
Title of publication	Ferroelectricity and switching polarization on the C‒H⋯π bond in a pure organic molecular crystal ‒ 1,3,5-trimethylnitrobenzene
Authors of publication	Szklarz, Przemysław; Kinzhybalo, Vasyl; Bator, Grażyna
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	22
Pages of publication	4005 - 4012
a	15.113 ± 0.009 Å
b	7.205 ± 0.004 Å
c	8.356 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	909.9 ± 0.9 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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

Version history

Revision	Date	Message	Files
267112 (current)	2021-07-05	cif/ Updating files of 7242727, 7242728 Original log message: Adding full bibliography for 7242727--7242728.cif.	7242727.cif
264662	2021-04-29	cif/ Adding structures of 7242727, 7242728 via cif-deposit CGI script.	7242727.cif