Information card for entry 4312195

Structure parameters

• Formula: C22 H44 Mo N2 O3 S2
• Calculated formula: C22 H44 Mo N2 O3 S2
• SMILES: [Mo]1(Sc2c(S1)cccc2)(=O)(=O)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Oxygen/Sulfur Substitution Reactions of Tetraoxometalates Effected by Electrophilic Carbon and Silicon Reagents
• Authors of publication: David V. Partyka; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8609 - 8616
• a: 9.815 ± 0.002 Å
• b: 10.689 ± 0.002 Å
• c: 15.045 ± 0.003 Å
• α: 104.87 ± 0.03°
• β: 95.78 ± 0.03°
• γ: 116.56 ± 0.03°
• Cell volume: 1321.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No