Information card for entry 4518982

Structure parameters

• Formula: C36 H53 Cl2 F3 Mn N2 O5 P2 S
• Calculated formula: C36 H53 Cl2 F3 Mn N2 O5 P2 S
• 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: 12.1759 ± 0.0003 Å
• b: 13.3287 ± 0.0003 Å
• c: 25.6006 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4154.69 ± 0.17 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No