Information card for entry 4003660

Structure parameters

• Formula: C6 H21 Bi Cl6 F3 N3
• Calculated formula: C6 H21 Bi Cl6 F3 N3
• Title of publication: Fluorine Substitution in Ethylamine Triggers Second Harmonic Generation in Noncentrosymmetric Crystalline [NH3CH2CH2F]3BiCl6
• Authors of publication: Chu, Lu-Lu; Zhang, Tie; Gao, Ya-Fang; Zhang, Wan-Ying; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 11.8809 ± 0.0007 Å
• b: 20.2321 ± 0.0012 Å
• c: 8.0349 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1931.39 ± 0.19 ų
• Cell temperature: 271.5 ± 0.3 K
• Ambient diffraction temperature: 271.5 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No