Information card for entry 4111293

Structure parameters

• Chemical name: Manganese(III) 5,10,15-tris(pentafluorophenyl)corrole Ethyl Acetate, Ethyl Acetate solvate
• Formula: C45 H24 F15 Mn N4 O4
• Calculated formula: C45 H24 F15 Mn N4 O4
• SMILES: [Mn]123([O]=C(OCC)C)n4c5ccc4C(=c4[n]1c(cc4)C(=c1n2c(cc1)=C(c1n3c5cc1)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.O=C(OCC)C
• Title of publication: Mechanism of Catalytic Aziridination with Manganese Corrole: The Often Postulated High-Valent Mn(V) Imido Is Not the Group Transfer Reagent
• Authors of publication: Michael J. Zdilla; Mahdi M. Abu-Omar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16971 - 16979
• a: 14.8543 ± 0.0004 Å
• b: 38.0136 ± 0.0015 Å
• c: 7.455 ± 0.0002 Å
• α: 90°
• β: 105.103 ± 0.002°
• γ: 90°
• Cell volume: 4064.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No