Information card for entry 1548887

Structure parameters

• Formula: C26 H27 Ba F6 Fe N3 O12.5 S2
• Calculated formula: C26 H27 Ba F6 Fe N3 O12.5 S2
• Title of publication: Incorporation of redox-inactive cations promotes iron catalyzed aerobic C-H oxidation at mild potentials.
• Authors of publication: Chantarojsiri, Teera; Ziller, Joseph W.; Yang, Jenny Y.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 2567 - 2574
• a: 9.5075 ± 0.0004 Å
• b: 27.3543 ± 0.0012 Å
• c: 28.8412 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7500.8 ± 0.6 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 8
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No