Information card for entry 4130044

Structure parameters

• Formula: C37 H57 Mn N2 O3 P2
• Calculated formula: C37 H57 Mn N2 O3 P2
• SMILES: [Mn]123([P](Cc4[n]2c(ccc4)C([P]1(C(C)(C)C)C(C)(C)C)/C(=C/c1ccccc1)N3)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].O1CCCC1
• Title of publication: Template Catalysis by Metal-Ligand Cooperation. C-C Bond Formation via Conjugate Addition of Non-activated Nitriles under Mild, Base-free Conditions Catalyzed by a Manganese Pincer Complex.
• Authors of publication: Nerush, Alexander; Vogt, Matthias; Gellrich, Urs; Leitus, Gregory; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 22
• Pages of publication: 6985 - 6997
• a: 11.956 ± 0.002 Å
• b: 12.902 ± 0.003 Å
• c: 13.4 ± 0.003 Å
• α: 116.17 ± 0.03°
• β: 91.63 ± 0.02°
• γ: 98.83 ± 0.03°
• Cell volume: 1822.4 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No