Information card for entry 4515730

Structure parameters

• Formula: C39 H31 Mn N2 O2 P2
• Calculated formula: C39 H31 Mn N2 O2 P2
• SMILES: [Mn]12([P](c3cccc4c3N2c2c(C4)cccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([NH3])(C#[O])C#[O]
• Title of publication: Synthesis of Pyrazines and Quinoxalines via Acceptorless Dehydrogenative Coupling Routes Catalyzed by Manganese Pincer Complexes.
• Authors of publication: Daw, Prosenjit; Kumar, Amit; Espinosa-Jalapa, Noel Angel; 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: 7734 - 7741
• a: 37.5012 ± 0.0005 Å
• b: 37.5012 ± 0.0005 Å
• c: 11.98047 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14591.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No