Information card for entry 1515866

Structure parameters

• Formula: C73 H86 N2 O18 U
• Calculated formula: C73 H78 N2 O18 U
• SMILES: [U]123(=O)(=O)(OC(=[O]1)c1c(cccc1c1ccc(O)cc1)c1ccc(O)cc1)(OC(=[O]2)c1c(cccc1c1ccc(O)cc1)c1ccc(O)cc1)OC(=[O]3)c1c(cccc1c1ccc(O)cc1)c1ccc(O)cc1.N(C(C)C)(C(C)C)CC.[NH+](C(C)C)(C(C)C)CC.O.O.O.O
• 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: 18.534 ± 0.004 Å
• b: 19.636 ± 0.004 Å
• c: 19.425 ± 0.004 Å
• α: 90°
• β: 97.62 ± 0.03°
• γ: 90°
• Cell volume: 7007 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No