Information card for entry 4515458

Structure parameters

• Formula: C25 H19 Br Mn N2 O2 P
• Calculated formula: C25 H19 Br Mn N2 O2 P
• 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: 12.9669 ± 0.0004 Å
• b: 13.874 ± 0.0004 Å
• c: 12.3572 ± 0.0004 Å
• α: 90°
• β: 93.057 ± 0.003°
• γ: 90°
• Cell volume: 2219.93 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.02
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No