Information card for entry 4111294

Structure parameters

• Chemical name: Manganese(III) 5,10,15-tris(pentafluorophenyl)corrole tosyl imide
• Formula: C44 H15 Cr F15 N5 O2 S
• Calculated formula: C44 H15 Cr F15 N5 O2 S
• SMILES: [Cr]123(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)=NS(=O)(=O)c1ccc(cc1)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: 11.2455 ± 0.0003 Å
• b: 27.8795 ± 0.0007 Å
• c: 13.7974 ± 0.0004 Å
• α: 90°
• β: 94.1214 ± 0.0009°
• γ: 90°
• Cell volume: 4314.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.093
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No