Information card for entry 4103012

Structure parameters

• Formula: Cs18 O6 Tl8
• Calculated formula: Cs18 O6 Tl8
• SMILES: [O-2].[Cs+].[Cs+].[Cs+].[Tl]12345[Tl]6789[Tl]%10%111([Tl]26([Tl]7%10)([Tl]3%11)[Tl]48)[Tl]59.[O-2].[Cs+].[O-2].[Cs+].[O-2].[Cs+].[O-2].[Cs+].[O-2].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
• Title of publication: Homoatomic Stella Quadrangula [Tl8]6- in Cs18Tl8O6, Interplay of Spin-Orbit Coupling, and Jahn-Teller Distortion
• Authors of publication: Ulrich Wedig; Vyacheslav Saltykov; Jürgen Nuss; Martin Jansen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12458 - 12463
• a: 13.3724 ± 0.0003 Å
• b: 13.3724 ± 0.0003 Å
• c: 13.3724 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.27 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No