Information card for entry 8000283

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 ų
• 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 Fobs: No