Information card for entry 4312560

Structure parameters

• Formula: C16 H34 F3 Mo N3 O6 S
• Calculated formula: C16 H33 F3 Mo N3 O6 S
• SMILES: [Mo]12([N]3(C[N]1(C[N]2(C(C)(C)C)C3)C(C)(C)C)C(C)(C)C)(=O)(=O)=O.O=S(=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: 13.214 ± 0.003 Å
• b: 15.653 ± 0.003 Å
• c: 11.29 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2335.2 ± 0.8 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: 0.0888
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No