Information card for entry 4105000

Structure parameters

• Formula: C6 H12 Cu D14 N2 O14 Se2
• Calculated formula: C6 H12 Cu D14 N2 O14 Se2
• SMILES: [N+]12([2H])CC[N+]([2H])(CC1)CC2.[Cu]([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])[O]([2H])[2H].[Se](=O)(=O)([O-])[O-].[Se](=O)(=O)([O-])[O-]
• Title of publication: New Ferroelectrics Based on Divalent Metal Ion Alum
• Authors of publication: Wen Zhang; Li-Zhuang Chen; Ren-Gen Xiong; Takayoshi Nakamura; Songping D. Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12544 - 12545
• a: 7.1403 ± 0.0005 Å
• b: 12.6022 ± 0.0009 Å
• c: 9.9441 ± 0.0006 Å
• α: 90°
• β: 91.936 ± 0.002°
• γ: 90°
• Cell volume: 894.29 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No