Crystallography Open Database

Information card for entry 8000283

Preview

Coordinates	8000283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H0 Br3 N6 O36 Th Z at2 ca2 de di e3 ed2 er in is lc ll lu of rd se so th ua ul us va vi y
Calculated formula	C54 Br3 N6 O36
Title of publication	High-Temperature Molecular Ferroelectric Tris(2-hydroxyethyl) Ammonium Bromide with Dielectric Relaxation.
Authors of publication	Tang, Zheng; Gao, Kai-Ge; Sun, Xiao-Fan; Yang, Xing-Ming; Wu, Yi-Zhang; Gao, Zhang-Ran; Cai, Hong-Ling; Wu, X. S.
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6650 - 6655
a	8.4617 ± 0.0006 Å
b	8.4617 ± 0.0006 Å
c	11.6938 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	725.11 ± 0.11 Å³
Cell temperature	435 ± 2 K
Ambient diffraction temperature	435 ± 2 K
Number of distinct elements	30
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.1115
Weighted residual factors for significantly intense reflections	0.263
Weighted residual factors for all reflections included in the refinement	0.2634
Goodness-of-fit parameter for all reflections included in the refinement	1.301
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219628 (current)	2019-10-28	cif/ Adding structures of 8000283 via cif-deposit CGI script.	8000283.cif