Information card for entry 4070559

Structure parameters

• Formula: C31 H27 N3 S6 U
• Calculated formula: C31 H27 N3 S6 U
• SMILES: [U]1234567(Sc%11sc4c([n]1%11)cccc4)(Sc1sc4c([n]21)cccc4)(Sc1sc2c([n]31)cccc2)[c]1([c]7([c]4([c]5([c]61C)C)C)C)C
• 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: 9.632 ± 0.0006 Å
• b: 8.1686 ± 0.0003 Å
• c: 39.303 ± 0.002 Å
• α: 90°
• β: 94.286 ± 0.003°
• γ: 90°
• Cell volume: 3083.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No