Information card for entry 1512877

Structure parameters

• Formula: C64 H98 N4 O6 U
• Calculated formula: C64 H98 N4 O6 U
• SMILES: [U]12(=O)(=O)(Oc3c(cc(cc3C[NH+](Cc3cc(cc(c3O1)C)C(C)(C)C)CCCCCC)C(C)(C)C)C)Oc1c(cc(cc1C[NH+](Cc1cc(cc(c1O2)C)C(C)(C)C)CCCCCC)C(C)(C)C)C.N#CC.N#CC
• Title of publication: Aminoalkylbis(phenolate) [O,N,O] donor ligands for uranyl(VI) ion coordination: Syntheses, structures, and extraction studies
• Authors of publication: Harri Sopo; Kamal Goljahanpoor; Reijo Sillanpää
• Journal of publication: Polyhedron
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 3397 - 3408
• a: 9.4071 ± 0.0002 Å
• b: 11.7023 ± 0.0002 Å
• c: 15.3342 ± 0.0004 Å
• α: 100.565 ± 0.001°
• β: 105.633 ± 0.001°
• γ: 95.305 ± 0.002°
• Cell volume: 1580.01 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No