Information card for entry 4518961

Structure parameters

• Common name: jonon101
• Chemical name: [(FOX)Fe(H2O)2][OTf]2
• Formula: C18 H21 F6 Fe N3 O11 S2
• Calculated formula: C18 H21 F6 Fe N3 O11 S2
• 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: 13.3968 ± 0.0002 Å
• b: 9.438 ± 0.0001 Å
• c: 20.5184 ± 0.0003 Å
• α: 90°
• β: 100.509 ± 0.002°
• γ: 90°
• Cell volume: 2550.81 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No