Information card for entry 4075171

Structure parameters

• Formula: C64 H112 Na2 O18 S8 U
• Calculated formula: C64 H112 Na2 O18 S8 U
• Title of publication: Investigation of the Dithiolene Ligand Conformation in Analogous U(IV)/U(V) Complexes: X-ray Diffraction and Density Functional Theory Analysis of the U···(CC) Interaction
• Authors of publication: Belkhiri, Lotfi; Arliguie, Thérèse; Thuéry, Pierre; Fourmigué, Marc; Boucekkine, Abdou; Ephritikhine, Michel
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2782
• a: 17.362 ± 0.001 Å
• b: 17.266 ± 0.001 Å
• c: 25.304 ± 0.0015 Å
• α: 90°
• β: 91.72 ± 0.004°
• γ: 90°
• Cell volume: 7582 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No