Information card for entry 1566415

Structure parameters

• Formula: C92 H120 B20 Co2 Cs2 O4 P4
• Calculated formula: C92 H120 B20 Co2 Cs2 O4 P4
• SMILES: [BH]123[BH]456[BH]78([BH]9%10C%11(P(=O)(c%12ccccc%12)c%12ccccc%12)[BH]%12%132[BH]214[BH]167[BH]489[BH]%1221[BH]%10%11%134)C35P(=O)(c1ccccc1)c1ccccc1.[c]12([c]3([c]4([c]5([c]1([Co]16782345[c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C)C)C)C)C.[Cs+]
• Title of publication: Selective electrochemical capture and release of uranyl from aqueous alkali, lanthanide, and actinide mixtures using redox-switchable carboranes
• Authors of publication: Keener, Megan; Mattejat, Maxwell; Zheng, Shao-Liang; Wu, Guang; Hayton, Trevor W.; Ménard, Gabriel
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 12.1327 ± 0.0015 Å
• b: 17.926 ± 0.0018 Å
• c: 22.865 ± 0.003 Å
• α: 90°
• β: 103.927 ± 0.004°
• γ: 90°
• Cell volume: 4826.7 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No