Information card for entry 4349422

Structure parameters

• Chemical name: {hydrotris(3,5-dimethylpyrazol-1-yl)borato}bis(phenolato)sulfidotungsten(V)
• Formula: C27 H32 B N6 O2 S W
• Calculated formula: C27 H32 B N6 O2 S W
• SMILES: Cc1cc(C)n2[n]1[W]1([n]3c(C)cc(C)n3[BH]2n2c(cc(C)[n]12)C)(Oc1ccccc1)(Oc1ccccc1)=S
• 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: 9.9067 ± 0.0007 Å
• b: 11.0138 ± 0.0007 Å
• c: 14.2504 ± 0.0009 Å
• α: 76.888 ± 0.001°
• β: 85.383 ± 0.001°
• γ: 65.518 ± 0.001°
• Cell volume: 1378.02 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0621
• 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