Information card for entry 4120502

Structure parameters

• Formula: C66 H71 B4 F16 Fe2 N13 O4 S2
• Calculated formula: C66 H71 B4 F16 Fe2 N13 O4 S2
• 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: 10.1678 ± 0.0003 Å
• b: 11.9592 ± 0.0003 Å
• c: 15.8456 ± 0.0003 Å
• α: 92.0341 ± 0.0018°
• β: 96.166 ± 0.002°
• γ: 108.703 ± 0.002°
• Cell volume: 1809.49 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0543
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1271
• 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: Yes
• Has Fobs: No