Information card for entry 4004005

Structure parameters

• Formula: C21 H0 Bi2 Br9 N3
• Calculated formula: C21.02 Bi2 Br9 N2.98
• Title of publication: Ferroelastic Hybrid Bismuth Bromides with Dual Dielectric Switches
• Authors of publication: Zhang, Zhi-Xu; Su, Chang-Yuan; Li, Jie; Song, Xian-Jiang; Fu, Da-Wei; Zhang, Yi
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 10.4505 ± 0.0008 Å
• b: 10.4505 ± 0.0008 Å
• c: 23.2226 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2196.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No