Information card for entry 4102480

Structure parameters

• Formula: C12 H34 Cl6 Cu N4 O3
• Calculated formula: C12 H34 Cl6 Cu N4 O3
• SMILES: [Cu](Cl)(Cl)(Cl)([OH2])[OH2].[Cl-].[Cl-].[Cl-].[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.O
• Title of publication: Discovery of New Ferroelectrics: [H2dbco]2.[Cl3].[CuCl3(H2O)2].H2O (dbco = 1,4-Diaza-bicyclo[2.2.2]octane)
• Authors of publication: Wen Zhang; Heng-Yun Ye; Hong-Ling Cai; Jia-Zhen Ge; Ren-Gen Xiong; Songping D. Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7300 - 7302
• a: 15.0638 ± 0.0008 Å
• b: 20.0568 ± 0.0015 Å
• c: 7.4158 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.5 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No