Crystallography Open Database

Information card for entry 4131891

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Coordinates	4131891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Br6 Cd N2
Calculated formula	C8 H12 Br6 Cd N2
Title of publication	Competitive Halogen Bond in the Molecular Ferroelectric with Large Piezoelectric Response.
Authors of publication	Liao, Wei-Qiang; Tang, Yuan-Yuan; Li, Peng-Fei; You, Yu-Meng; Xiong, Ren-Gen
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	11
Pages of publication	3975 - 3980
a	12.783 ± 0.012 Å
b	9.491 ± 0.009 Å
c	17.67 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	2144 ± 4 Å³
Cell temperature	333 ± 2 K
Ambient diffraction temperature	333 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.3372
Residual factor for significantly intense reflections	0.2697
Weighted residual factors for significantly intense reflections	0.5764
Weighted residual factors for all reflections included in the refinement	0.6013
Goodness-of-fit parameter for all reflections included in the refinement	1.944
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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