Information card for entry 4131646

Structure parameters

• Formula: C47 H78 F6 Fe N4 O6 S2 Si3
• Calculated formula: C47 H78 F6 Fe N4 O6 S2 Si3
• Title of publication: Mechanistically Driven Development of an Iron Catalyst for Selective Syn-Dihydroxylation of Alkenes with Aqueous Hydrogen Peroxide.
• Authors of publication: Borrell, Margarida; Costas, Miquel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12821 - 12829
• a: 14.102 ± 0.004 Å
• b: 26.662 ± 0.007 Å
• c: 16.337 ± 0.004 Å
• α: 90°
• β: 105.559 ± 0.004°
• γ: 90°
• Cell volume: 5917 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• 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: 0.1033
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No