Information card for entry 7043059

Structure parameters

• Formula: C56 H88 Mo N2 O S4
• Calculated formula: C56 H88 Mo N2 O S4
• SMILES: [Mo]12(SC(=CS1)c1cc3ccccc3cc1)(SC=C(S2)c1cc2ccccc2cc1)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis, characterization and oxygen atom transfer reactivity of a pair of Mo(IV)O- and Mo(VI)O2-enedithiolate complexes ‒ a look at both ends of the catalytic transformation
• Authors of publication: Ghosh, Ashta Chandra; Samuel, Prinson P.; Schulzke, Carola
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.281 ± 0.003 Å
• b: 14.491 ± 0.003 Å
• c: 27.124 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5613 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No