Crystallography Open Database

Information card for entry 7233192

Preview

Coordinates	7233192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N4 O6
Calculated formula	C18 H22 N4 O6
SMILES	N12CCN(CC1)CC2.Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1
Title of publication	Ferroelastic phase transition and switchable dielectric behavior associated with ordering of molecular motion in a perovskite-like architectured supramolecular cocrystal
Authors of publication	Zhihua Sun; Xinqiang Wang; Junhua Luo; Shuquan Zhang; Daqiang Yuan; Maochun Hong
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	2561 - 2567
a	9.805 ± 0.005 Å
b	13.762 ± 0.006 Å
c	13.774 ± 0.007 Å
α	80.039 ± 0.013°
β	83.93 ± 0.009°
γ	84.024 ± 0.011°
Cell volume	1813.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1829
Residual factor for significantly intense reflections	0.1768
Weighted residual factors for significantly intense reflections	0.4157
Weighted residual factors for all reflections included in the refinement	0.4191
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
217142 (current)	2019-07-18	cif/ Adding structures of 7233192 via cif-deposit CGI script.	7233192.cif