Information card for entry 4077980

Structure parameters

• Formula: C56 H50 B F4 Fe N2 O P2
• Calculated formula: C56 H50 B F4 Fe N2 O P2
• Title of publication: Spectroscopic and DFT Study of Ferraaziridine Complexes Formed in the Transfer Hydrogenation of Acetophenone Catalyzed Usingtrans-[Fe(CO)(NCMe)(PPh2C6H4CH═NCH2−)2-κ4P,N,N,P](BF4)2
• Authors of publication: Prokopchuk, Demyan E.; Sonnenberg, Jessica F.; Meyer, Nils; Zimmer-De Iuliis, Marco; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3056
• a: 11.2394 ± 0.0003 Å
• b: 14.3881 ± 0.0003 Å
• c: 15.1528 ± 0.0003 Å
• α: 79.185 ± 0.0013°
• β: 88.732 ± 0.0013°
• γ: 85.516 ± 0.001°
• Cell volume: 2399.45 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No