Crystallography Open Database

Information card for entry 7200924

7200923 << 7200924 >> 7200925

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Coordinates	7200924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 Br2 N2 O4
Calculated formula	C18 H10 Br2 N2 O4
SMILES	C1(=C(C(=O)C(=C(C1=O)O)Br)O)Br.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	12.299 ± 0.002 Å
b	4.8114 ± 0.0008 Å
c	15.153 ± 0.003 Å
α	90°
β	107.604 ± 0.0017°
γ	90°
Cell volume	854.7 ± 0.3 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	0.0445
Weighted residual factors for all reflections included in the refinement	0.0499
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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