Information card for entry 1567391

Structure parameters

• Formula: Cs2 F5 I O4 W
• Calculated formula: Cs2 F5 I O4 W
• SMILES: F[I](O[W](F)(F)(=O)(F)=O)(F)=O.[Cs+].[Cs+]
• Title of publication: Wide Bandgaps and Strong SHG Responses of Hetero-Oxyfluorides by Dual-Fluorination-Directed Bandgap Engineering
• Authors of publication: Hu, Yilei; Jiang, Xingxing; Wu, Tianhui; Xue, Yanyan; Wu, Chao; Huang, Zhipeng; Lin, Zheshuai; Xu, Jun; Humphrey, Mark G.; Zhang, Chi
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 12.1122 ± 0.0006 Å
• b: 10.6192 ± 0.0006 Å
• c: 7.8333 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1007.53 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No