Information card for entry 4309511

Structure parameters

• Formula: C12 H24 I4 O6 Tl2
• Calculated formula: C12 I4 O6 Tl2
• SMILES: [Tl](I)(I)(I)[I-].[Tl]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Lone Pair Effect in Thallium(I) Macrocyclic Compounds
• Authors of publication: Anja-Verena Mudring; Franziska Rieger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6240 - 6243
• a: 8.409 ± 0.0007 Å
• b: 21.104 ± 0.002 Å
• c: 14.6444 ± 0.0013 Å
• α: 90°
• β: 101.968 ± 0.007°
• γ: 90°
• Cell volume: 2542.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.0922
• Goodness-of-fit parameter for all reflections: 0.65
• Goodness-of-fit parameter for significantly intense reflections: 0.647
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No