Information card for entry 4312565

Structure parameters

• Formula: C16 H34 F3 N3 O6 S W
• Calculated formula: C16 H34 F3 N3 O6 S W
• SMILES: [W]12(=O)([N]3(C[N]2(C[N]1(C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)(=O)=O.S(=O)(=O)(C(F)(F)F)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: 13.1832 ± 0.0013 Å
• b: 15.616 ± 0.0016 Å
• c: 11.3168 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2329.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No