Information card for entry 4518962

Structure parameters

• Common name: jonon96
• Chemical name: {[(FOX)Fe(OTf)]2(u-O)}[OTf]2
• Formula: C36 H30 F12 Fe2 N6 O19 S4
• Calculated formula: C36 H30 F12 Fe2 N6 O19 S4
• Title of publication: An Iron-Based Dehydration Catalyst for Selective Formation of Styrene
• Authors of publication: Nachtigall, Olaf; VanderWeide, Andrew I.; Brennessel, William W.; Jones, William D.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 10885 - 10891
• a: 13.3866 ± 0.0005 Å
• b: 13.6776 ± 0.0009 Å
• c: 14.4554 ± 0.0005 Å
• α: 97.802 ± 0.004°
• β: 97.381 ± 0.003°
• γ: 106.208 ± 0.005°
• Cell volume: 2479.2 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.2853
• Weighted residual factors for all reflections included in the refinement: 0.3316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No