Information card for entry 4340221

Structure parameters

• Chemical name: {Hydrotris(3-isopropylpyrazol-1-yl)borato}- dioxo(p-tolylthiolato)molybdenum(VI)
• Formula: C25 H35 B Mo N6 O2 S
• Calculated formula: C25 H35 B Mo N6 O2 S
• SMILES: [Mo]12(Sc3ccc(cc3)C)(=O)(=O)[n]3n(ccc3C(C)C)[BH](n3[n]1c(cc3)C(C)C)n1ccc([n]21)C(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: 19.3498 ± 0.0004 Å
• b: 19.3498 ± 0.0004 Å
• c: 15.6532 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5860.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No