Information card for entry 4312194

Structure parameters

• Formula: C16 H40 Mo N2 O3 S
• Calculated formula: C16 H40 Mo N2 O3 S
• SMILES: [Mo](=S)(=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: 13.699 ± 0.003 Å
• b: 11.917 ± 0.002 Å
• c: 13.252 ± 0.003 Å
• α: 90°
• β: 94.53 ± 0.03°
• γ: 90°
• Cell volume: 2156.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No