Crystallography Open Database

Information card for entry 4119490

4119489 << 4119490 >> 4119491

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Coordinates	4119490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F2 N2 O4
Calculated formula	C20 H18 F2 N2 O4
SMILES	FC1=C(O)C(=O)C(F)=C([O-])C1=O.n1c(cc(c(c1)C)C)c1[nH+]cc(c(c1)C)C
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	7.9891 ± 0.0008 Å
b	11.0312 ± 0.0014 Å
c	11.1116 ± 0.001 Å
α	68.432 ± 0.012°
β	71.108 ± 0.012°
γ	79.987 ± 0.014°
Cell volume	859.96 ± 0.18 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	0.0487
Weighted residual factors for all reflections included in the refinement	0.0374
Goodness-of-fit parameter for all reflections included in the refinement	1.777
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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