Crystallography Open Database

Information card for entry 4119487

4119486 << 4119487 >> 4119488

Preview

Coordinates	4119487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H26 Br6 N8 O12
Calculated formula	C46 H26 Br6 N8 O12
SMILES	C1(=C(C(=O)C(=C([O-])C1=O)Br)O)Br.C1(=C(C(=O)C(=C(C1=O)O)Br)O)Br.n1ccnc(c1c1[nH+]cccc1)c1ncccc1.C1(=C(C(=O)C(=C([O-])C1=O)Br)O)Br.n1ccnc(c1c1[nH+]cccc1)c1ncccc1
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	9.9922 ± 0.0005 Å
b	10.5041 ± 0.001 Å
c	12.0393 ± 0.0008 Å
α	89.537 ± 0.006°
β	67.868 ± 0.005°
γ	84.597 ± 0.006°
Cell volume	1164.81 ± 0.15 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for all reflections included in the refinement	0.0323
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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/4119487.html