Information card for entry 4120501

Structure parameters

• Formula: C34 H37 B2 F8 Fe N7 O S
• Calculated formula: C34 H37 B2.0005 F8.002 Fe N7 O S
• 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: 12.7152 ± 0.0003 Å
• b: 17.1863 ± 0.0003 Å
• c: 17.3225 ± 0.0004 Å
• α: 89.9635 ± 0.0017°
• β: 81.5135 ± 0.0019°
• γ: 81.8096 ± 0.0018°
• Cell volume: 3705 ± 0.14 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: 0.0552
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No