Information card for entry 4130068

Structure parameters

• Formula: C32 H48 Mn N O3 P2
• Calculated formula: C32 H48 Mn N O3 P2
• SMILES: [Mn]123([P](Cc4[n]2c(ccc4)[C@@H]([P]1(C(C)(C)C)C(C)(C)C)[C@@H](O3)c1ccccc1)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].[Mn]123([P](Cc4[n]2c(ccc4)[C@H]([P]1(C(C)(C)C)C(C)(C)C)[C@H](O3)c1ccccc1)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• Title of publication: Manganese-Catalyzed Environmentally Benign Dehydrogenative Coupling of Alcohols and Amines to Form Aldimines and H2: A Catalytic and Mechanistic Study.
• Authors of publication: Mukherjee, Arup; Nerush, Alexander; Leitus, Gregory; Shimon, Linda J. W.; Ben David, Yehoshoa; Espinosa Jalapa, Noel Angel; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4298 - 4301
• a: 8.6891 ± 0.0017 Å
• b: 10.049 ± 0.002 Å
• c: 18.36 ± 0.004 Å
• α: 91.73 ± 0.03°
• β: 92.06 ± 0.03°
• γ: 103.07 ± 0.03°
• Cell volume: 1559.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No