Crystallography Open Database

Information card for entry 7233193

Preview

Coordinates	7233193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N4 O6
Calculated formula	C18 H22 N4 O6
SMILES	Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1.N12CCN(CC2)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	9.785 ± 0.002 Å
b	13.7474 ± 0.0018 Å
c	13.7474 ± 0.0018 Å
α	80.157 ± 0.014°
β	84.13 ± 0.02°
γ	84.13 ± 0.02°
Cell volume	1805.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1193
Residual factor for significantly intense reflections	0.105
Weighted residual factors for significantly intense reflections	0.2386
Weighted residual factors for all reflections included in the refinement	0.2449
Goodness-of-fit parameter for all reflections included in the refinement	1.184
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
217143 (current)	2019-07-18	cif/ Adding structures of 7233193 via cif-deposit CGI script.	7233193.cif