Information card for entry 4340223

Structure parameters

• Chemical name: Carbonyl{Hydrotris(3-isopropyl- pyrazol-1-yl)borato}(isopropyl- thiolato)oxomolybdenum(IV)
• Formula: C22 H35 B Mo N6 O2 S
• Calculated formula: C22 H35 B Mo N6 O2 S
• SMILES: [Mo]12(SC(C)C)(=O)(C#[O])[n]3n([BH](n4[n]1c(cc4)C(C)C)n1[n]2c(cc1)C(C)C)ccc3C(C)C
• 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: 9.018 ± 0.0011 Å
• b: 12.6643 ± 0.0015 Å
• c: 13.3832 ± 0.0016 Å
• α: 68.919 ± 0.002°
• β: 72.315 ± 0.002°
• γ: 74.808 ± 0.002°
• Cell volume: 1338.5 ± 0.3 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: 0.0875
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No