Crystallography Open Database

Information card for entry 4119489

4119488 << 4119489 >> 4119490

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Structure parameters

Formula	C21 H16 F2 N4 O5
Calculated formula	C21 H16 F2 N4 O5
SMILES	FC1=C(O)C(=O)C(F)=C([O-])C1=O.OC.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	16.148 ± 0.002 Å
b	9.2333 ± 0.001 Å
c	13.384 ± 0.0015 Å
α	90°
β	100.088 ± 0.0011°
γ	90°
Cell volume	1964.7 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0391
Weighted residual factors for all reflections included in the refinement	0.0308
Goodness-of-fit parameter for all reflections included in the refinement	1.512
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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