Crystallography Open Database

Information card for entry 7200925

7200924 << 7200925 >> 7200926

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Coordinates	7200925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 I2 N2 O4
Calculated formula	C18 H10 I2 N2 O4
SMILES	C1(=C(C(=O)C(=C(C1=O)O)I)O)I.c12ccccc2nc2ccccc2n1
Title of publication	Proton-displacive ferroelectricity in neutral cocrystals of anilic acids with phenazine
Authors of publication	Horiuchi, Sachio; Kumai, Reiji; Tokura, Yoshinori
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	25
Pages of publication	4421
a	12.3 ± 0.004 Å
b	4.9829 ± 0.0013 Å
c	15.271 ± 0.005 Å
α	90°
β	106.939 ± 0.006°
γ	90°
Cell volume	895.3 ± 0.5 Å³
Cell temperature	293.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for all reflections included in the refinement	0.0203
Goodness-of-fit parameter for all reflections included in the refinement	1.815
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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