Information card for entry 4349423

Structure parameters

• Chemical name: {hydrotris(3,5-dimethylpyrazol-1-yl)borato}bis(selenophenolato)sulfidotungsten(V)
• Formula: C27 H32 B N6 S Se2 W
• Calculated formula: C27 H32 B N6 S Se2 W
• SMILES: Cc1cc(C)n2[BH]3n4c(cc(C)[n]4[W]([n]12)([n]1c(C)cc(C)n31)(=S)([Se]c1ccccc1)[Se]c1ccccc1)C
• 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: 15.0462 ± 0.0014 Å
• b: 26.833 ± 0.003 Å
• c: 14.4646 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5839.9 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No