Information card for entry 7016806

Structure parameters

• Formula: C116 H168 Mo4 O24 S8
• Calculated formula: C116 H168 Mo4 O24 S8
• Title of publication: Synthesis and characterization of trans-M(2)(T(i)PB)(2)(O(2)C-CH[double bond, length as m-dash]CH-2-C(4)H(3)S)(2) (M = Mo or W) and comments on the metal-to-ligand charge transfer bands in MM quadruply bonded complexes of the type trans-M(2)(T(i)PB)(2)L(2), where T(i)PB = 2,4,6-triisopropylbenzoate and L = π-accepting carboxylate ligand.
• Authors of publication: Alberding, Brian G.; Chisholm, Malcolm H.; Lear, Benjamin J.; Naseri, Vesal; Reed, Carly R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10658 - 10663
• a: 13.9371 ± 0.0001 Å
• b: 15.6806 ± 0.0001 Å
• c: 16.265 ± 0.0001 Å
• α: 72.1801 ± 0.0003°
• β: 83.7171 ± 0.0003°
• γ: 70.2194 ± 0.0003°
• Cell volume: 3184.31 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No