Information card for entry 4518980

Structure parameters

• Formula: C32 H46 F Mn N2 O2 P2
• Calculated formula: C32 H46 F 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: 12.6518 ± 0.0002 Å
• b: 15.3285 ± 0.0003 Å
• c: 16.7761 ± 0.0004 Å
• α: 90°
• β: 104.703 ± 0.002°
• γ: 90°
• Cell volume: 3146.91 ± 0.11 ų
• Cell temperature: 99.97 ± 0.11 K
• Ambient diffraction temperature: 99.97 ± 0.11 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: 0.0421
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No