Crystallography Open Database

Information card for entry 4131893

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Coordinates	4131893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H11 Br3 Cd Cl N
Calculated formula	C4.00002 Br3 Cd Cl0.99999 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	9.514 ± 0.0004 Å
b	9.514 ± 0.0004 Å
c	7.0191 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	550.22 ± 0.05 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0802
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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