Information card for entry 4340222

Structure parameters

• Chemical name: (benzylthiolato){Hydrotris(3-isopropyl- pyrazol-1-yl)borato}dioxomolybdenum(VI)
• Formula: C25 H35 B Mo N6 O2 S
• Calculated formula: C25 H35 B Mo N6 O2 S
• SMILES: c1cc(C(C)C)[n]2n1[BH]1n3ccc(C(C)C)[n]3[Mo]2([n]2c(ccn12)C(C)C)(=O)(=O)SCc1ccccc1
• 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: 15.2064 ± 0.0008 Å
• b: 10.1692 ± 0.0005 Å
• c: 19.0274 ± 0.0009 Å
• α: 90°
• β: 103.837 ± 0.001°
• γ: 90°
• Cell volume: 2857 ± 0.2 ų
• Cell temperature: 293 ± 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: 0.0273
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No