Information card for entry 2018827

Structure parameters

• Chemical name: Poly[[bis(1-aza-4-azoniabicyclo[2.2.2]octane)di-μ~3~-chlorido-tetra-μ~2~-chlorido-dichloridotricadmium(II)] dihydrate]
• Formula: C12 H30 Cd3 Cl8 N4 O2
• Calculated formula: C12 H30 Cd3 Cl8 N4 O2
• SMILES: [Cd]1([Cl][Cd]234([Cl]5[Cd]6([Cl]4)(Cl)([Cl][Cd]4(Cl)(Cl)([Cl]6[Cd]5([Cl]2)([Cl]4)(Cl)[N]24CC[NH+](CC4)CC2)Cl)[N]24CC[NH+](CC4)CC2)[Cl]1[Cd]([Cl]3)(Cl)[N]12CC[NH+](CC1)CC2)(Cl)[N]12CC[NH+](CC1)CC2.O.O.O.O
• Title of publication: A potential molecular ferroelectric material: poly[[bis(1-aza-4-azoniabicyclo[2.2.2]octane)di-μ~3~-chlorido-tetra-μ~2~-chlorido-dichloridotricadmium(II)] dihydrate]
• Authors of publication: Zhou, Qin-Qin; Jin, Lei; Liao, Wei-Qiang; Zhang, Yi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 237 - 240
• a: 6.8035 ± 0.0014 Å
• b: 21.209 ± 0.004 Å
• c: 9.0101 ± 0.0018 Å
• α: 90°
• β: 92.64 ± 0.03°
• γ: 90°
• Cell volume: 1298.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes