Information card for entry 4130043

Structure parameters

• Formula: C25 H42 Mn N O2 P2
• Calculated formula: C25 H42 Mn N O2 P2
• SMILES: [Mn]12([P](C=c3n2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• 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: 11.723 ± 0.002 Å
• b: 16.048 ± 0.003 Å
• c: 28.56 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5373 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No