Crystallography Open Database

Information card for entry 4119485

4119484 << 4119485 >> 4119486

Preview

Coordinates	4119485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Br2 N4 O4
Calculated formula	C20 H12 Br2 N4 O4
SMILES	BrC1=C(O)C(=O)C(Br)=C([O-])C1=O.n1ccnc(c1c1ncccc1)c1[nH+]cccc1
Title of publication	High-Temperature and Pressure-Induced Ferroelectricity in Hydrogen-Bonded Supramolecular Crystals of Anilic Acids and 2,3-Di(2-pyridinyl)pyrazine
Authors of publication	Sachio Horiuchi; Reiji Kumai; Yoshinori Tokura
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4492 - 4500
a	11.3686 ± 0.0015 Å
b	9.3558 ± 0.0011 Å
c	18.41 ± 0.003 Å
α	90°
β	99.0211 ± 0.0013°
γ	90°
Cell volume	1933.9 ± 0.5 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for all reflections included in the refinement	0.033
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4119485.html