Information card for entry 4120503

Structure parameters

• Formula: C32 H34 B Cl F4 Fe N6 O S
• Calculated formula: C32 H34 B Cl F4 Fe N6 O S
• SMILES: [Fe]1234(Cl)[S](c5c(C[N]3(C(c3cccc[n]13)c1cccc[n]21)Cc1cccc([n]41)NC(=O)C(C)(C)C)cccc5)CCC#N.[B](F)(F)(F)[F-]
• Title of publication: Dramatically Accelerated Selective Oxygen-Atom Transfer by a Nonheme Iron(IV)-Oxo Complex: Tuning of the First and Second Coordination Spheres.
• Authors of publication: Widger, Leland R.; Davies, Casey G.; Yang, Tzuhsiung; Siegler, Maxime A.; Troeppner, Oliver; Jameson, Guy N. L.; Ivanović-Burmazović, Ivana; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 7
• Pages of publication: 2699 - 2702
• a: 25.4707 ± 0.0003 Å
• b: 9.98637 ± 0.00013 Å
• c: 25.8674 ± 0.0003 Å
• α: 90°
• β: 94.8579 ± 0.0012°
• γ: 90°
• Cell volume: 6555.99 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No