Information card for entry 1517362

Structure parameters

• Chemical name: (Ph,Me-PNP)MnH(CO)(bppm)
• Formula: C61 H42 F24 Mn N O P4
• Calculated formula: C61 H42 F24 Mn N O P4
• SMILES: [MnH]12([P](CN(C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([P](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C[P]2(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#[O]
• 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: 13.4167 ± 0.0003 Å
• b: 33.2709 ± 0.0008 Å
• c: 14.2193 ± 0.0003 Å
• α: 90°
• β: 106.658 ± 0.001°
• γ: 90°
• Cell volume: 6080.9 ± 0.2 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No