Crystallography Open Database

Information card for entry 4132593

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Coordinates	4132593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H30 Br7 Mn2 N3
Calculated formula	C9 H30 Br7 Mn2 N3
Title of publication	Discovery of an Antiperovskite Ferroelectric in [(CH<sub>3</sub>)<sub>3</sub>NH]<sub>3</sub>(MnBr<sub>3</sub>)(MnBr<sub>4</sub>).
Authors of publication	Wei, Zhenhong; Liao, Wei-Qiang; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Cai, Hu; Xiong, Ren-Gen
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	26
Pages of publication	8110 - 8113
a	15.0014 ± 0.0006 Å
b	15.0014 ± 0.0006 Å
c	6.7669 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	1318.82 ± 0.09 Å³
Cell temperature	423 ± 2 K
Ambient diffraction temperature	423 ± 2 K
Number of distinct elements	5
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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