Crystallography Open Database

Information card for entry 1548231

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Coordinates	1548231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H4 Br3 I O2 S4
Calculated formula	C12 H4 Br2.9997 I1.0007 O2 S4
Title of publication	Quantum ferroelectricity in charge-transfer complex crystals
Authors of publication	Sachio Horiuchi; Kensuke Kobayashi; Reiji Kumai; Nao Minami; Fumitaka Kagawa; Yoshinori Tokura
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	7469
a	8.4688 ± 0.001 Å
b	8.7721 ± 0.0012 Å
c	11.6407 ± 0.0016 Å
α	93.405 ± 0.004°
β	97.351 ± 0.004°
γ	91.892 ± 0.005°
Cell volume	855.44 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for all reflections included in the refinement	0.033
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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