Information card for entry 4515729

Structure parameters

• Formula: C39 H31 B Mn N O2 P2
• Calculated formula: C39 H31 B Mn N O2 P2
• 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: 10.0379 ± 0.0001 Å
• b: 11.3687 ± 0.0001 Å
• c: 15.6568 ± 0.0002 Å
• α: 73.97 ± 0.001°
• β: 77.542 ± 0.001°
• γ: 72.82 ± 0.001°
• Cell volume: 1623.02 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1167
• 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: Yes
• Has Fobs: No