Information card for entry 4070558

Structure parameters

• Formula: C38 H46 N2 O S4 U
• Calculated formula: C38 H46 N2 O S4 U
• SMILES: [U]123456789%10(Sc%11sc%12c([n]1%11)cccc%12)(Sc1sc%11c([n]21)cccc%11)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C.O1CCCC1
• Title of publication: Uranium and Lanthanide Complexes with the 2-Mercapto Benzothiazolate Ligand: Evidence for a Specific Covalent Binding Site in the Differentiation of Isostructural Lanthanide(III) and Actinide(III) Compounds
• Authors of publication: Roger, Mathieu; Belkhiri, Lotfi; Arliguie, Thérèse; Thuéry, Pierre; Boucekkine, Abdou; Ephritikhine, Michel
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 33
• a: 23.094 ± 0.002 Å
• b: 10.1344 ± 0.001 Å
• c: 16.274 ± 0.0011 Å
• α: 90°
• β: 110.602 ± 0.005°
• γ: 90°
• Cell volume: 3565.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No