Crystallography Open Database

Information card for entry 4119486

4119485 << 4119486 >> 4119487

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Coordinates	4119486.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)Br)O)Br)O.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	15.546 ± 0.002 Å
b	7.1922 ± 0.001 Å
c	21.463 ± 0.003 Å
α	90°
β	102.055 ± 0.0011°
γ	90°
Cell volume	2346.9 ± 0.6 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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