Information card for entry 4082271

Structure parameters

• Formula: C46 H41 B F4 Mo O4
• Calculated formula: C46 H41 B F4 Mo O4
• SMILES: [B](F)(F)(F)[F-].[Mo]1234(C#[O])(C#[O])(C#[O])([O]=C(C)C)[c]5(Cc6ccccc6)[c]1(Cc1ccccc1)[c]2([c]3(Cc1ccccc1)[c]45Cc1ccccc1)Cc1ccccc1
• Title of publication: Ionic Hydrogenation of Ketones with Molybdenum Pentabenzylcyclopentadienyl Hydride Catalysts
• Authors of publication: Namorado, Sónia; Antunes, Maria Augusta; Veiros, Luis F.; Ascenso, José R.; Duarte, M. Teresa; Martins, Ana M.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 4589 - 4599
• a: 12.661 ± 0.005 Å
• b: 15.214 ± 0.005 Å
• c: 21.71 ± 0.007 Å
• α: 83.015 ± 0.018°
• β: 89.04 ± 0.02°
• γ: 89.57 ± 0.02°
• Cell volume: 4150 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4071775
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No