Information card for entry 4518981

Structure parameters

• Formula: C32 H47 Mn N2 O2 P2
• Calculated formula: C32 H47 Mn N2 O2 P2
• Title of publication: Manganese-Pincer-Catalyzed Nitrile Hydration, α-Deuteration, and α-Deuterated Amide Formation via Metal Ligand Cooperation
• Authors of publication: Zhou, Quan-Quan; Zou, You-Quan; Kar, Sayan; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10239 - 10245
• a: 12.92524 ± 0.00018 Å
• b: 16.7518 ± 0.0002 Å
• c: 16.3352 ± 0.0002 Å
• α: 90°
• β: 101.96 ± 0.0013°
• γ: 90°
• Cell volume: 3460.14 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No