Information card for entry 4515459

Structure parameters

• Formula: C32 H26 Mn N2 O3 P
• Calculated formula: C32 H26 Mn N2 O3 P
• SMILES: [Mn]12([P](Cc3[n]2c(c2[n]1cccc2)ccc3)(c1ccccc1)c1ccccc1)(OCc1ccccc1)(C#[O])C#[O]
• Title of publication: Dehydrogenative Cross-Coupling of Primary Alcohols To Form Cross-Esters Catalyzed by a Manganese Pincer Complex
• Authors of publication: Das, Uttam Kumar; Ben-David, Yehoshoa; Leitus, Gregory; Diskin-Posner, Yael; Milstein, David
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 479
• a: 9.7663 ± 0.0001 Å
• b: 16.9042 ± 0.0002 Å
• c: 16.0896 ± 0.0002 Å
• α: 90°
• β: 97.951 ± 0.001°
• γ: 90°
• Cell volume: 2630.72 ± 0.05 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: 0.0372
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No