Information card for entry 4314220

Structure parameters

• Chemical name: {hydrotris(3,5-dimethylpyrazol-1-yl)borato}(pyridine -2-dithio)oxotungsten(IV) tetrafluoroborate
• Formula: C20 H26 B2 F4 N7 O S2 W
• Calculated formula: C20 H26 B2 F4 N7 O S2 W
• SMILES: c1ccc[n]2c1SS[W]132(=O)[n]2c(C)cc(C)n2[BH](n2c(C)cc(C)[n]12)n1c(C)cc(C)[n]31.[B](F)(F)(F)[F-]
• Title of publication: Redox Interplay of Oxo-Thio-Tungsten Centers with Sulfur-Donor Co-Ligands
• Authors of publication: Simon Thomas; Aston A. Eagle; Stephen A. Sproules; Jason P. Hill; Jonathan M. White; Edward R. T. Tiekink; Graham N. George; Charles G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5909 - 5916
• a: 16.007 ± 0.005 Å
• b: 14.091 ± 0.004 Å
• c: 13.608 ± 0.004 Å
• α: 90°
• β: 124.525 ± 0.004°
• γ: 90°
• Cell volume: 2528.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No