Information card for entry 1515865

Structure parameters

• Formula: C64.5 H58 Cl3 N O8 U
• Calculated formula: C64.5 H58 Cl3 N O8 U
• SMILES: O=[U]123(=O)(OC(=[O]3)c3c(cccc3c3ccccc3)c3ccccc3)(OC(=[O]2)c2c(cccc2c2ccccc2)c2ccccc2)OC(=[O]1)c1c(cccc1c1ccccc1)c1ccccc1.CC[NH+](CC)CC.ClCCl.ClCCl
• Title of publication: Encapsulation of the uranyl dication
• Authors of publication: Beer, Stephan; Berryman, Orion B.; Ajami, Dariush; Rebek Jr., Julius
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 43
• a: 14.258 ± 0.003 Å
• b: 18.699 ± 0.004 Å
• c: 23.046 ± 0.005 Å
• α: 90°
• β: 106.19 ± 0.03°
• γ: 90°
• Cell volume: 5901 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No