Information card for entry 4518959

Structure parameters

• Common name: jonon95
• Chemical name: (FOX)Fe(OTf)2
• Formula: C18 H17 F6 Fe N3 O9 S2
• Calculated formula: C18 H17 F6 Fe N3 O9 S2
• SMILES: [Fe]123([OH]CC45[N]1([C@H](OC4)c1[n]2cccc1)[C@@H](OC5)c1[n]3cccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• 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: 10.9903 ± 0.0001 Å
• b: 15.5335 ± 0.0002 Å
• c: 14.0576 ± 0.0002 Å
• α: 90°
• β: 99.824 ± 0.001°
• γ: 90°
• Cell volume: 2364.69 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No