Information card for entry 4515719

Structure parameters

• Formula: C42 H68 Mn2 N4 O4 P4
• Calculated formula: C42 H68 Mn2 N4 O4 P4
• SMILES: [Mn]12([P](Cc3[n]2c(ccc3)C=P1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])[N]#[N][Mn]12([P](Cc3[n]2c(ccc3)C=P1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Highly Selective, Efficient Deoxygenative Hydrogenation of Amides Catalyzed by a Manganese Pincer Complex via Metal-Ligand Cooperation.
• Authors of publication: Zou, You-Quan; Chakraborty, Subrata; Nerush, Alexander; Oren, Dror; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8014 - 8019
• a: 11.6109 ± 0.0002 Å
• b: 18.5885 ± 0.0002 Å
• c: 21.5322 ± 0.0003 Å
• α: 90°
• β: 99.218 ± 0.001°
• γ: 90°
• Cell volume: 4587.26 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No