Information card for entry 4122905

Structure parameters

• Formula: C37 H28 B2 F12 Fe N6
• Calculated formula: C37 H28 B2 F12 Fe N6
• SMILES: [Fe]1234([n]5ccccc5C[N]1(Cc1cccc[n]21)C(c1cccc(c2c(cccc2F)F)[n]31)c1cccc(c2c(cccc2F)F)[n]41)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Direct Observation of a Nonheme Iron(IV)-Oxo Complex That Mediates Aromatic C-F Hydroxylation.
• Authors of publication: Sahu, Sumit; Quesne, Matthew G.; Davies, Casey G.; Dürr, Maximilian; Ivanović-Burmazović, Ivana; Siegler, Maxime A.; Jameson, Guy N. L.; de Visser, Sam P.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13542 - 13545
• a: 11.7514 ± 0.0004 Å
• b: 16.2204 ± 0.0005 Å
• c: 19.154 ± 0.0006 Å
• α: 90°
• β: 100.142 ± 0.003°
• γ: 90°
• Cell volume: 3593.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No