Information card for entry 4312558

Structure parameters

• Formula: C10 H22 F3 Mo N3 O6 S
• Calculated formula: C10 H21 F3 Mo N3 O6 S
• SMILES: [Mo]12(O)([N]3(CC[N]2(C)CC[N]1(C)CC3)C)(=O)=O.S(=O)(=O)([O-])C(F)(F)F
• 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: 7.7008 ± 0.0015 Å
• b: 15.198 ± 0.003 Å
• c: 14.866 ± 0.003 Å
• α: 90°
• β: 94.03 ± 0.03°
• γ: 90°
• Cell volume: 1735.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No