Crystallography Open Database

Information card for entry 4131894

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Coordinates	4131894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H11 Br3 Cd Cl N
Calculated formula	C4.00002 Br3 Cd Cl0.99996 N
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	9.402 ± 0.002 Å
b	9.402 ± 0.002 Å
c	6.977 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	534.1 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0625
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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