Information card for entry 4340220

Structure parameters

• Chemical name: {Hydrotris(3-isopropylpyrazol-1-yl)borato}- (isopropylthiolato)dioxomolybdenum(VI)
• Formula: C21 H35 B Mo N6 O2 S
• Calculated formula: C21 H35 B Mo N6 O2 S
• SMILES: [Mo]12(SC(C)C)([n]3n(ccc3C(C)C)[BH](n3[n]2c(C(C)C)cc3)n2[n]1c(cc2)C(C)C)(=O)=O
• Title of publication: Pi-acid/pi-base carbonyloxomolybdenum(IV) complexes and their oxomolybdenum(VI/IV) precursors.
• Authors of publication: Malarek, Michael S.; Evans, David J.; Smith, Paul D.; Bleeker, Ashley R.; White, Jonathan M.; Young, Charles G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2209 - 2216
• a: 15.2105 ± 0.0007 Å
• b: 10.9957 ± 0.0005 Å
• c: 15.9661 ± 0.0008 Å
• α: 90°
• β: 95.355 ± 0.001°
• γ: 90°
• Cell volume: 2658.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No