Information card for entry 7045201

Structure parameters

• Chemical name: Pb3SeO3Br4
• Formula: Br4 O3 Pb3 Se
• Calculated formula: Br4 O3 Pb3 Se
• Title of publication: Pb₃(SeO₃)Br₄: a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy.
• Authors of publication: Wang, Xiaoxiao; Jiang, Xingxing; Liu, Hongming; Yang, Lei; Lin, Zheshuai; Hu, Zhanggui; Meng, Xianggao; Chen, Xingguo; Qin, Jingui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 1911 - 1917
• a: 7.729 ± 0.0015 Å
• b: 8.4703 ± 0.0017 Å
• c: 16.521 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1081.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No