Information card for entry 7017963

Structure parameters

• Formula: C30 H28 N2 O5 U
• Calculated formula: C30 H28 N2 O5 U
• SMILES: [U]123(Oc4c(cccc4)C=[N]1[C@H](c1ccccc1)[C@H]([N]2=Cc1c(O3)cccc1)c1ccccc1)(=O)(=O)[OH]CC
• Title of publication: An integrated X-ray and molecular dynamics study of uranyl-salen structures and properties.
• Authors of publication: Lombardo, Giuseppe M.; Thompson, Amber L.; Ballistreri, Francesco P.; Pappalardo, Andrea; Sfrazzetto, Giuseppe Trusso; Tomaselli, Gaetano A.; Toscano, Rosa M.; Punzo, Francesco
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 1951 - 1960
• a: 11.1795 ± 0.0001 Å
• b: 19.1383 ± 0.0002 Å
• c: 13.0194 ± 0.0001 Å
• α: 90°
• β: 105.396 ± 0.0005°
• γ: 90°
• Cell volume: 2685.62 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No