Information card for entry 4106833

Structure parameters

• Formula: C24 H28 Bi2 Cl4 I6 N4
• Calculated formula: C24 H28 Bi2 Cl4 I6 N4
• SMILES: c1cc(cc[n+]1C)c1cc[n+](cc1)C.I[Bi](I)([I-])([I-])I.Cl[Bi](I)(Cl)([Cl-])[Cl-].c1cc(cc[n+]1C)c1cc[n+](cc1)C
• Title of publication: Large Spontaneous Polarization and Clear Hysteresis Loop of a Room-Temperature Hybrid Ferroelectric Based on Mixed-Halide [BiI3Cl2] Polar Chains and Methylviologen Dication
• Authors of publication: Nicolas Leblanc; Nicolas Mercier; Leokadiya Zorina; Sergey Simonov; Pascale Auban-Senzier; Claude Pasquier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14924 - 14927
• a: 12.5278 ± 0.001 Å
• b: 12.5278 ± 0.001 Å
• c: 12.6511 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1985.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 104
• Hermann-Mauguin space group symbol: P 4 n c
• Hall space group symbol: P 4 -2n
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No