Information card for entry 1517365

Structure parameters

• Chemical name: [(Ph,Me-PNP)Mn(CO)2(bppm)][B(C6F5)4]
• Formula: C92 H46 B Br F44 Mn N O2 P4
• Calculated formula: C92 H46 B Br F44 Mn N O2 P4
• SMILES: Brc1ccccc1.[Mn]12([P](c3ccccc3)(c3ccccc3)CN(C[P]2(c2ccccc2)c2ccccc2)C)([P](C[P]1(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 20.4905 ± 0.0012 Å
• b: 14.9413 ± 0.0013 Å
• c: 30.717 ± 0.002 Å
• α: 90°
• β: 107.769 ± 0.003°
• γ: 90°
• Cell volume: 8955.5 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• 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: 0.1249
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No