Information card for entry 4302209

Structure parameters

• Common name: [Mo~2~(NTo)~2~(S~2~P(OEt)~2~)(S~2~P(O)OEt)(O~2~CMe)(SBn)(SOEt)]
• Chemical name: (μ-acetato)(μ-benzyl thiolato)(μ-ethoxythiolato)(O,O'-diethyl dithiophosphato)(O-ethyl dithiophosphato)bis(p-tolylimido) dimolybdenum(V)
• Formula: C31 H44 Mo2 N2 O7 P2 S6
• Calculated formula: C31 H44 Mo2 N2 O7 P2 S6
• SMILES: [Mo]123([S]([Mo]4([S]1Cc1ccccc1)(SP(=O)(S4)OCC)([O]=C(O3)C)=Nc1ccc(cc1)C)OCC)([S]=P(S2)(OCC)OCC)=Nc1ccc(cc1)C
• Title of publication: Alkylation of a Dimolybdenum SO Bridge, Subsequent Reactions, and Characterization of the Thioperoxide Bridge
• Authors of publication: Chi Minh Tuong; Whitney K. Hammons; Ashley L. Howarth; Kelly E. Lutz; Ackim D. Maduvu; Laura B. Haysley; Brian R. T. Allred; Lenore K. Hoyt; Mark S. Mashuta; Mark E. Noble
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5027 - 5038
• a: 12.94 ± 0.003 Å
• b: 13.775 ± 0.003 Å
• c: 23.2 ± 0.005 Å
• α: 90°
• β: 94.521 ± 0.004°
• γ: 90°
• Cell volume: 4122.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No