Information card for entry 7039271

Structure parameters

• Formula: C26 H56 Br2 N4 O4 U
• Calculated formula: C26 H56 Br2 N4 O4 U
• SMILES: [U](Br)(=O)([O]=C(N(CC(C)C)CC(C)C)N(CC)CC)(Br)(=O)[O]=C(N(CC(C)C)CC(C)C)N(CC)CC
• Title of publication: Selective recognition of uranyl ions from bulk of thorium(iv) and lanthanide(iii) ions by tetraalkyl urea: a combined experimental and quantum chemical study.
• Authors of publication: Vats, Bal Govind; Das, Debasish; Sadhu, Biswajit; Kannan, S.; Pius, I. C.; Noronha, D. M.; Sundararajan, Mahesh; Kumar, Mukesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10319 - 10325
• a: 8.9803 ± 0.0004 Å
• b: 13.5484 ± 0.0004 Å
• c: 15.0855 ± 0.0005 Å
• α: 90°
• β: 99.086 ± 0.004°
• γ: 90°
• Cell volume: 1812.4 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No