Information card for entry 4070563

Structure parameters

• Formula: C55 H75 K N3 Nd O11 S6
• Calculated formula: C55 H75 K N3 Nd O11 S6
• SMILES: [Nd]1234567(Sc8sc9c([n]18)cccc9)(Sc1sc8c([n]21)cccc8)(Sc1sc2c([n]31)cccc2)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1.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: 25.0619 ± 0.0013 Å
• b: 23.1566 ± 0.0007 Å
• c: 21.2957 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12358.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2784
• Weighted residual factors for all reflections included in the refinement: 0.3071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No