Information card for entry 4349424

Structure parameters

• Chemical name: {hydrotris(3,5-dimethylpyrazol-1-yl)borato}sulfido(toluene-3,4-dithiolato)tungsten(V)
• Formula: C26 H36 B N6 O S3 W
• Calculated formula: C26 H36 B N6 O S3 W
• SMILES: c1(cc(C)n2[BH]3n4c(cc(C)[n]4[W]4([n]12)([n]1c(cc(C)n31)C)(=S)Sc1c(cc(cc1)C)S4)C)C.C1CCCO1
• Title of publication: Mononuclear Sulfido-Tungsten(V) Complexes: Completing the Tp*MEXY (M = Mo, W; E = O, S) Series.
• Authors of publication: Sproules, Stephen; Eagle, Aston A.; George, Graham N.; White, Jonathan M.; Young, Charles G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5189 - 5202
• a: 13.771 ± 0.004 Å
• b: 10.38 ± 0.003 Å
• c: 21.227 ± 0.006 Å
• α: 90°
• β: 103.156 ± 0.006°
• γ: 90°
• Cell volume: 2954.6 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No