Information card for entry 1517363

Structure parameters

• Chemical name: (Ph/Me-PNP)Mn(OTf)(CO)3
• Formula: C43 H37 F5 Mn N O6 P2 S
• Calculated formula: C43 H37 F5 Mn N O6 P2 S
• Title of publication: Heterolytic cleavage of H2by bifunctional manganese(i) complexes: impact of ligand dynamics, electrophilicity, and base positioning
• Authors of publication: Hulley, Elliott B.; Helm, Monte L.; Bullock, R. Morris
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4729
• a: 22.5699 ± 0.0012 Å
• b: 8.5815 ± 0.0005 Å
• c: 10.3862 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2011.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No