Information card for entry 1576611

Structure parameters

• Formula: C47 H68 Cl1.406 I0.594 Mo2 S4 U Zr
• Calculated formula: C47 H68 Cl1.407 I0.593 Mo2 S4 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: 11.6219 ± 0.0001 Å
• b: 13.1502 ± 0.0001 Å
• c: 17.5967 ± 0.0002 Å
• α: 72.903 ± 0.001°
• β: 81.016 ± 0.001°
• γ: 76.543 ± 0.001°
• Cell volume: 2488.73 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No