Information card for entry 1576610

Structure parameters

• Formula: C66 H90 D6 K2 Mo4 S8 Zr2
• Calculated formula: C66 H90 D6 K2 Mo4 S8 Zr2
• 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: 10.9927 ± 0.0002 Å
• b: 11.2521 ± 0.0003 Å
• c: 16.3898 ± 0.0003 Å
• α: 89.584 ± 0.002°
• β: 79.031 ± 0.002°
• γ: 66.672 ± 0.002°
• Cell volume: 1822.32 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No