Information card for entry 2023090

Structure parameters

• Chemical name: Bis[tris(diisobutyldithiocarbamato)-μ~3~-sulfido-tri-μ~2~-disulfido-trimolybdenum(IV)] sulfide tetrahydrofuran monosolvate
• Formula: C54 H108 Mo6 N6 S27
• Calculated formula: C54 H108 Mo6 N6 S27
• Title of publication: Bis[tris(diisobutyldithiocarbamato)-μ3-sulfido-tri-μ2-disulfido-trimolybdenum(IV)] sulfide tetrahydrofuran monosolvate
• Authors of publication: Fraker, Addison; Donahue, James P.; McSkimming, Alex
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 16.1699 ± 0.0007 Å
• b: 21.1139 ± 0.001 Å
• c: 30.0046 ± 0.0014 Å
• α: 90°
• β: 91.576 ± 0.002°
• γ: 90°
• Cell volume: 10240 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No