Information card for entry 4001051

Structure parameters

• Formula: C12 H14 Bi Br5 N2
• Calculated formula: C12 H14 Bi Br5 N2
• SMILES: Br[Bi](Br)(Br)(Br)[Br][Bi](Br)(Br)(Br)(Br)[Br][Bi](Br)(Br)(Br)Br.C[n+]1ccc(c2cc[n+](cc2)C)cc1.C[n+]1ccc(c2cc[n+](cc2)C)cc1.C[n+]1ccc(c2cc[n+](cc2)C)cc1
• Title of publication: Thermally Induced Bi(III) Lone Pair Stereoactivity: Ferroelectric Phase Transition and Semiconducting Properties of (MV)BiBr5(MV= methylviologen)
• Authors of publication: Bi, Wenhua; Leblanc, Nicolas; Mercier, Nicolas; Auban-Senzier, Pascale; Pasquier, Claude
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 4099
• a: 5.845 ± 0.0012 Å
• b: 16.248 ± 0.003 Å
• c: 10.318 ± 0.002 Å
• α: 90°
• β: 101.12 ± 0.03°
• γ: 90°
• Cell volume: 961.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No