Information card for entry 1576613

Structure parameters

• Formula: C45 H60 I2 Mo2 S4 U
• Calculated formula: C45 H60 I2 Mo2 S4 U
• 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 M.
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 7496 - 7508
• a: 14.2943 ± 0.0002 Å
• b: 18.0623 ± 0.0003 Å
• c: 21.4605 ± 0.0003 Å
• α: 67.289 ± 0.002°
• β: 88.209 ± 0.001°
• γ: 74.791 ± 0.001°
• Cell volume: 4916.92 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No