Information card for entry 4071774

Structure parameters

• Formula: C44.5 H36.25 F3 O6.12 S W
• Calculated formula: C44.5 H36.25 F3 O6.125 S W
• 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: 10.071 ± 0.0007 Å
• b: 17.884 ± 0.0012 Å
• c: 22.796 ± 0.0016 Å
• α: 90°
• β: 97.901 ± 0.004°
• γ: 90°
• Cell volume: 4066.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1126
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No