Information card for entry 7063421

Structure parameters

• Formula: B3 F4 H K2 O4
• Calculated formula: B3 F4 H K2 O4
• Title of publication: A nonlinear optical crystal with deep-ultraviolet transparency and appropriate birefringence achieved using π-conjugated confined [B3O3F4(OH)]2−
• Authors of publication: Ouyang, Tao; Chen, Xu; Chen, Shanshan; Li, Yanqiang; Shang, Xiaoying; Bai, Zhiyong; Jiang, Ningtao; Yan, Zhishuo; Luo, Junhua; Zhao, Sangen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 35
• Pages of publication: 15281 - 15286
• a: 25.9308 ± 0.0005 Å
• b: 22.5853 ± 0.0004 Å
• c: 7.4632 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4370.86 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 40
• Hermann-Mauguin space group symbol: A m a 2
• Hall space group symbol: A 2 -2a
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No