Information card for entry 4309510

Structure parameters

• Formula: C12 H24 Cl O10 Tl
• Calculated formula: C12 H24 Cl O10 Tl
• SMILES: [Tl+].Cl(=O)(=O)(=O)[O-].O1CCOCCOCCOCCOCCOCC1
• 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: 21.477 ± 0.002 Å
• b: 8.6688 ± 0.0004 Å
• c: 22.343 ± 0.002 Å
• α: 90°
• β: 118.5°
• γ: 90°
• Cell volume: 3655.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No