Crystallography Open Database

Information card for entry 4131892

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Coordinates	4131892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H11 Br3 Cd Cl N
Calculated formula	C3.9984 H10.9956 Br3 Cd Cl0.9996 N0.9996
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	9.59 ± 0.0004 Å
b	9.59 ± 0.0004 Å
c	7.0146 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	558.69 ± 0.05 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	6
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1936
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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