Information card for entry 1570269

Structure parameters

• Common name: Cd5P2Br4
• Formula: Br4 Cd5 P2
• Calculated formula: Br4 Cd5 P2
• Title of publication: The first polyanion-substitution-driven centrosymmetric-to-noncentrosymmetric structural transformation realizing an excellent nonlinear optical supramolecule [Cd₄P₂][CdBr₄].
• Authors of publication: Qiu, Zhi-Xin; Zheng, Zhe-Xiong; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 13568 - 13573
• a: 12.1965 ± 0.0008 Å
• b: 13.6691 ± 0.001 Å
• c: 7.7077 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.99 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No