Information card for entry 1576608

Structure parameters

• Formula: C44 H68 Mo2 O S8 U Zr
• Calculated formula: C44 H68 Mo2 O S8 U Zr
• Title of publication: Tuning Reactivity at Uranium through Heterometal Substitution in a Redox-active Thiomolybdate Metalloligand
• Authors of publication: Valerio, Leyla R.; Dopp, Claire M.; Brennessel, William W.; Matson, Ellen
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 12.7715 ± 0.0001 Å
• b: 11.7087 ± 0.0001 Å
• c: 16.4965 ± 0.0001 Å
• α: 90°
• β: 99.806 ± 0.001°
• γ: 90°
• Cell volume: 2430.81 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No