Information card for entry 4101523

Structure parameters

• Formula: C54 H87 Nd S3
• Calculated formula: C54 H87 Nd S3
• SMILES: [Nd](Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: U(SMes*)n, (n = 3, 4) and Ln(SMes*)3 (Ln = La, Ce, Pr, Nd): lanthanide(III)/actinide(III) differentiation in agostic interactions and an unprecedented eta3 ligation mode of the arylthiolate ligand, from X-ray diffraction and DFT analysis.
• Authors of publication: Roger, Mathieu; Barros, Noémi; Arliguie, Thérèse; Thuéry, Pierre; Maron, Laurent; Ephritikhine, Michel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 27
• Pages of publication: 8790 - 8802
• a: 10.1528 ± 0.0004 Å
• b: 37.6336 ± 0.0017 Å
• c: 14.3232 ± 0.0006 Å
• α: 90°
• β: 100.054 ± 0.003°
• γ: 90°
• Cell volume: 5388.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No