Crystallography Open Database

Information card for entry 8000282

Preview

Coordinates	8000282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H13 Br N O3
Calculated formula	C6 H13 Br N O3
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	8.4155 ± 0.0006 Å
b	8.4155 ± 0.0006 Å
c	11.6376 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	713.76 ± 0.09 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.0188
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0436
Weighted residual factors for all reflections included in the refinement	0.0436
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296009 (current)	2024-11-20	Updated the '_cell_formula_units_Z' data item value in entry 8000283 and corrected the '_chemical_formula_sum' data item values in entries 8000282, 8000283 after consulting the original publication.	8000282.cif
219627	2019-10-28	cif/ Adding structures of 8000282 via cif-deposit CGI script.	8000282.cif