Crystallography Open Database

Information card for entry 1548232

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Coordinates	1548232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H4 Br I3 O2 S4
Calculated formula	C12 H4 Br I3 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	7.0535 ± 0.0015 Å
b	7.6622 ± 0.0017 Å
c	9.7173 ± 0.0018 Å
α	111.757 ± 0.013°
β	107.972 ± 0.009°
γ	94.14 ± 0.013°
Cell volume	453.5 ± 0.17 Å³
Cell temperature	300 ± 1 K
Ambient diffraction temperature	300 ± 1 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	0.0313
Weighted residual factors for all reflections included in the refinement	0.0336
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.68888 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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