Information card for entry 4312561

Structure parameters

• Formula: C32 H66 F6 Mo2 N6 O11 S2
• Calculated formula: C32 H66 F6 Mo2 N6 O11 S2
• SMILES: C1[N]2(C[N]3(C[N]1([Mo]23(=O)(O[Mo]12([N]3(C[N]1(C[N]2(C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)(=O)=O)=O)C(C)(C)C)C(C)(C)C)C(C)(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Nucleophilic Reactivity and Oxo/Sulfido Substitution Reactions of MVIO3 Groups (M = Mo, W)
• Authors of publication: David V. Partyka; Richard J. Staples; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7877 - 7886
• a: 10.071 ± 0.002 Å
• b: 10.541 ± 0.002 Å
• c: 11.868 ± 0.002 Å
• α: 70.98 ± 0.03°
• β: 74.29 ± 0.03°
• γ: 88.13 ± 0.03°
• Cell volume: 1144.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No