Information card for entry 7031108

Structure parameters

• Formula: C29 H30 Cl10 Mo4 O16 S4
• Calculated formula: C29 H30 Cl10 Mo4 O16 S4
• SMILES: [Mo]12(Cl)(Cl)(=O)[O]=S3(=[O][Mo]4(Cl)(Cl)(=O)[O]S(O1)(=[O][Mo]1(Cl)(Cl)(=O)[O]=S(O2)(=[O][Mo](Cl)(Cl)(=O)(O3)[O]=S(=[O]1)(O4)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl
• Title of publication: Synthesis of di- and tetranuclear oxido-molybdenum(v) complexes containing p-toluenesulfonates as ligands: a joint spectroscopic, crystallographic and computational study.
• Authors of publication: Bortoluzzi, Marco; Hayatifar, Mohammad; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 10157 - 10163
• a: 10.758 ± 0.006 Å
• b: 20.295 ± 0.011 Å
• c: 22.316 ± 0.012 Å
• α: 90°
• β: 90.161 ± 0.006°
• γ: 90°
• Cell volume: 4872 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2603
• Residual factor for significantly intense reflections: 0.185
• Weighted residual factors for significantly intense reflections: 0.4442
• Weighted residual factors for all reflections included in the refinement: 0.5021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No